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COMGENEX-ZINC06710719

 MMsINC code: MMs01191048
Type: Neutral
Formula: C27H26NO3-
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)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -6.09291  SlogP: 4.82097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190043  Sterimol/B1: 3.50294  Sterimol/B2: 4.09838  Sterimol/B3: 5.54889
  Sterimol/B4: 9.51615  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 678.192  Positive charged surface: 401.823  Negative charged surface: 274.148  Volume: 423.125
  Hydrophobic surface: 575.389  Hydrophilic surface: 102.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01191049
COMGENEX-ZINC06710719