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COMGENEX-ZINC06713900

 MMsINC code: MMs01192573
Type: Neutral
Formula: C14H14NO3-
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)CC)C(=O)[O-]
InChI:   InChI=1/C14H15NO3/c1-3-8-18-13-7-5-6-11-10(13)9-12(14(16)17)15(11)4-2/h3,5-7,9H,1,4,8H2,2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.27 g/mol  logS: -2.82538  SlogP: 1.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358357  Sterimol/B1: 2.10271  Sterimol/B2: 3.42133  Sterimol/B3: 4.85063
  Sterimol/B4: 6.06017  Sterimol/L: 14.797 
 
 Surface and Volume Properties
  Accessible surface: 475.002  Positive charged surface: 266.198  Negative charged surface: 203.45  Volume: 238.75
  Hydrophobic surface: 309.274  Hydrophilic surface: 165.728
 
 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


MMs01192574
COMGENEX-ZINC06713900