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NCID-ZINC05479591

 MMsINC code: MMs02465250
Type: Ionized
Formula: C11H9O4-
SMILES:   O=C(\C=C(/O)\c1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,14,15)/p-1/b10-6-

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Potential Energy
Epot(MMFF94)=13.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.189 g/mol  logS: -2.0079  SlogP: 0.2946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494213  Sterimol/B1: 2.67638  Sterimol/B2: 3.34117  Sterimol/B3: 3.38754
  Sterimol/B4: 4.51932  Sterimol/L: 13.6056 
 
 Surface and Volume Properties
  Accessible surface: 399.898  Positive charged surface: 193.008  Negative charged surface: 206.89  Volume: 188.375
  Hydrophobic surface: 243.051  Hydrophilic surface: 156.847
 
 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:


MMs02465245
NCID-ZINC05479591