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COMGENEX-ZINC06710719

 MMsINC code: MMs01191049
Type: Tautomer
Formula: C27H27NO3
SMILES:   O(C)c1ccc(cc1)Cn1cc(c2c1cccc2)C(CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C27H27NO3/c1-31-23-15-12-21(13-16-23)18-28-19-25(24-9-5-6-10-26(24)28)22(17-27(29)30)14-11-20-7-3-2-4-8-20/h2-10,12-13,15-16,19,22H,11,14,17-18H2,1H3,(H,29,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -5.83246  SlogP: 6.15567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218278  Sterimol/B1: 4.67327  Sterimol/B2: 4.93245  Sterimol/B3: 6.86772
  Sterimol/B4: 7.16732  Sterimol/L: 15.3466 
 
 Surface and Volume Properties
  Accessible surface: 694.017  Positive charged surface: 442.208  Negative charged surface: 251.407  Volume: 421.875
  Hydrophobic surface: 584.988  Hydrophilic surface: 109.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01191048
COMGENEX-ZINC06710719