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ENAMINE-ZINC04218487

 MMsINC code: MMs01535440
Type: Neutral
Formula: C13H11O3-
SMILES:   o1c2c(cccc2)c(\C=C\C(=O)[O-])c1CC
InChI:   InChI=1/C13H12O3/c1-2-11-10(7-8-13(14)15)9-5-3-4-6-12(9)16-11/h3-8H,2H2,1H3,(H,14,15)/p-1/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.228 g/mol  logS: -4.08104  SlogP: 1.75827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581482  Sterimol/B1: 2.20614  Sterimol/B2: 2.2118  Sterimol/B3: 3.49132
  Sterimol/B4: 8.95911  Sterimol/L: 11.3554 
 
 Surface and Volume Properties
  Accessible surface: 432.728  Positive charged surface: 224.22  Negative charged surface: 203.101  Volume: 208.25
  Hydrophobic surface: 293.891  Hydrophilic surface: 138.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01535441
ENAMINE-ZINC04218487