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NCID-ZINC05853984

 MMsINC code: MMs02508383
Type: Neutral
Formula: C30H35NO7
SMILES:   O(C(=O)C(OC(=O)C)C(NC(=O)c1ccccc1)c1ccccc1)C1CCC(C)(C)C(COC(
=O)C)=C1C
InChI:   InChI=1/C30H35NO7/c1-19-24(18-36-20(2)32)30(4,5)17-16-25(19)38-29(35)27(37-21(3)33)26(22-12-8-6-9-13-22)31-28(34)23-14-10-7-11-15-23/h6-15,25-27H,16-18H2,1-5H3,(H,31,34)/t25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.61 g/mol  logS: -6.53524  SlogP: 4.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164278  Sterimol/B1: 5.2708  Sterimol/B2: 5.90713  Sterimol/B3: 6.51864
  Sterimol/B4: 6.70771  Sterimol/L: 18.945 
 
 Surface and Volume Properties
  Accessible surface: 823.894  Positive charged surface: 482.561  Negative charged surface: 341.333  Volume: 506.375
  Hydrophobic surface: 667.172  Hydrophilic surface: 156.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.