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COMGENEX-ZINC06712931

 MMsINC code: MMs01192170
Type: Neutral
Formula: C15H14NO3-
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)CC=C)C(=O)[O-]
InChI:   InChI=1/C15H15NO3/c1-3-8-16-12-6-5-7-14(19-9-4-2)11(12)10-13(16)15(17)18/h3-7,10H,1-2,8-9H2,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.281 g/mol  logS: -2.9944  SlogP: 2.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511061  Sterimol/B1: 2.46846  Sterimol/B2: 3.93334  Sterimol/B3: 5.40103
  Sterimol/B4: 5.44437  Sterimol/L: 15.1784 
 
 Surface and Volume Properties
  Accessible surface: 501.293  Positive charged surface: 265.926  Negative charged surface: 229.803  Volume: 254.375
  Hydrophobic surface: 302.906  Hydrophilic surface: 198.387
 
 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


MMs01192171
COMGENEX-ZINC06712931