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IBS-ZINC02091437

 MMsINC code: MMs01782351
Type: Neutral
Formula: C27H31NO3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCc1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H31NO3/c1-20(2)31-23-15-13-22(14-16-23)25(24-11-7-8-12-26(24)30-3)19-27(29)28-18-17-21-9-5-4-6-10-21/h4-16,20,25H,17-19H2,1-3H3,(H,28,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -5.70141  SlogP: 5.36327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835562  Sterimol/B1: 3.82578  Sterimol/B2: 3.85741  Sterimol/B3: 5.62747
  Sterimol/B4: 7.52944  Sterimol/L: 21.5941 
 
 Surface and Volume Properties
  Accessible surface: 764.337  Positive charged surface: 514.078  Negative charged surface: 250.259  Volume: 434
  Hydrophobic surface: 686.209  Hydrophilic surface: 78.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.