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IBS-ZINC00171409

 MMsINC code: MMs01731084
Type: Ionized
Formula: C10H11O4-
SMILES:   o1c(C)c(cc1\C=C(/CO)\C)C(=O)[O-]
InChI:   InChI=1/C10H12O4/c1-6(5-11)3-8-4-9(10(12)13)7(2)14-8/h3-4,11H,5H2,1-2H3,(H,12,13)/p-1/b6-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.194 g/mol  logS: -1.97348  SlogP: 0.34712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399695  Sterimol/B1: 2.32569  Sterimol/B2: 2.34389  Sterimol/B3: 2.89073
  Sterimol/B4: 6.18446  Sterimol/L: 12.2203 
 
 Surface and Volume Properties
  Accessible surface: 389.751  Positive charged surface: 215.627  Negative charged surface: 174.125  Volume: 184.25
  Hydrophobic surface: 251.922  Hydrophilic surface: 137.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01731083
IBS-ZINC00171409