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CHEMBRIDGE-ZINC03110523

 MMsINC code: MMs00752456
Type: Ionized
Formula: C11H9O4-
SMILES:   O=C(\C=C(\O)/C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b10-6+

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Potential Energy
Epot(MMFF94)=48.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.189 g/mol  logS: -2.5999  SlogP: 0.36952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11188  Sterimol/B1: 2.70282  Sterimol/B2: 3.3069  Sterimol/B3: 3.72302
  Sterimol/B4: 5.2945  Sterimol/L: 12.1367 
 
 Surface and Volume Properties
  Accessible surface: 393.648  Positive charged surface: 187.933  Negative charged surface: 205.715  Volume: 188.125
  Hydrophobic surface: 241.123  Hydrophilic surface: 152.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00752455
CHEMBRIDGE-ZINC03110523