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SIAL-ZINC05274008

 MMsINC code: MMs03927431
Type: Neutral
Formula: C27H29N3O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(O)=
O
InChI:   InChI=1/C27H29N3O6/c28-22(14-18-6-10-20(31)11-7-18)25(33)29-23(15-19-8-12-21(32)13-9-19)26(34)30-24(27(35)36)16-17-4-2-1-3-5-17/h1-13,22-24,31-32H,14-16,28H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.544 g/mol  logS: -4.38709  SlogP: 1.50711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137609  Sterimol/B1: 2.5482  Sterimol/B2: 5.47138  Sterimol/B3: 7.4506
  Sterimol/B4: 8.75542  Sterimol/L: 18.6384 
 
 Surface and Volume Properties
  Accessible surface: 786.842  Positive charged surface: 463.413  Negative charged surface: 323.43  Volume: 464.5
  Hydrophobic surface: 509.62  Hydrophilic surface: 277.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.