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CHEMDIV-ZINC02031509

MMsINC code: MMs00870022

Type: Neutral
Formula: C27H31NO3
SMILES:   O(C(=O)c1ccc(OCCCCCC)cc1)c1ccc(cc1)-c1ncc(cc1)CCC
InChI:   InChI=1/C27H31NO3/c1-3-5-6-7-19-30-24-14-12-23(13-15-24)27(29)31-25-16-10-22(11-17-25)26-18-9-21(8-4-2)20-28-26/h9-18,20H,3-8,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -7.95191  SlogP: 6.87937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129885  Sterimol/B1: 2.66164  Sterimol/B2: 3.10949  Sterimol/B3: 3.46995
  Sterimol/B4: 5.93121  Sterimol/L: 29.0054 
 
 Surface and Volume Properties
  Accessible surface: 824.313  Positive charged surface: 552.862  Negative charged surface: 265.806  Volume: 438.5
  Hydrophobic surface: 726.66  Hydrophilic surface: 97.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.