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COMGENEX-ZINC06704386

 MMsINC code: MMs01189035
Type: Neutral
Formula: C20H18NO3-
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)Cc1ccccc1C)C(=O)[O-]
InChI:   InChI=1/C20H19NO3/c1-3-11-24-19-10-6-9-17-16(19)12-18(20(22)23)21(17)13-15-8-5-4-7-14(15)2/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)=66.5447 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: 0.10441  Sterimol/B1: 2.34111  Sterimol/B2: 3.51292  Sterimol/B3: 6.01343
  Sterimol/B4: 7.58298  Sterimol/L: 16.5601 
 
 Surface and Volume Properties
  Accessible surface: 576.299  Positive charged surface: 308.68  Negative charged surface: 261.819  Volume: 319.625
  Hydrophobic surface: 432.943  Hydrophilic surface: 143.356
 
 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


MMs01189036
COMGENEX-ZINC06704386