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SIAL-ZINC04536066

 MMsINC code: MMs03919341
Type: Neutral
Formula: C30H37N5O7
SMILES:   Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(
=O)NCC(O)=O
InChI:   InChI=1/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)/t22-,23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.654 g/mol  logS: -4.15759  SlogP: 0.17224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135572  Sterimol/B1: 2.17203  Sterimol/B2: 4.9759  Sterimol/B3: 6.11486
  Sterimol/B4: 10.9294  Sterimol/L: 22.7875 
 
 Surface and Volume Properties
  Accessible surface: 886.329  Positive charged surface: 581.656  Negative charged surface: 304.673  Volume: 544
  Hydrophobic surface: 600.779  Hydrophilic surface: 285.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.