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NCID-ZINC05479591

 MMsINC code: MMs02465252
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3666 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: 0.131531  Sterimol/B1: 3.03313  Sterimol/B2: 3.12032  Sterimol/B3: 3.80156
  Sterimol/B4: 5.35233  Sterimol/L: 11.504 
 
 Surface and Volume Properties
  Accessible surface: 391.173  Positive charged surface: 191.071  Negative charged surface: 200.102  Volume: 189
  Hydrophobic surface: 232.17  Hydrophilic surface: 159.003
 
 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