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COMGENEX-ZINC06724484

 MMsINC code: MMs01195107
Type: Neutral
Formula: C20H18NO3-
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)Cc1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C20H19NO3/c1-3-11-24-19-6-4-5-17-16(19)12-18(20(22)23)21(17)13-15-9-7-14(2)8-10-15/h3-10,12H,1,11,13H2,2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -4.73999  SlogP: 3.19272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198884  Sterimol/B1: 2.45307  Sterimol/B2: 4.51033  Sterimol/B3: 6.0937
  Sterimol/B4: 7.51402  Sterimol/L: 16.3703 
 
 Surface and Volume Properties
  Accessible surface: 578.405  Positive charged surface: 312.228  Negative charged surface: 261.749  Volume: 321.375
  Hydrophobic surface: 428.698  Hydrophilic surface: 149.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01195108
COMGENEX-ZINC06724484