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MAYBRIDGE-ZINC04368219

 MMsINC code: MMs02171749
Type: Ionized
Formula: C8H11O3-
SMILES:   OC1C2CC(CC2C(=O)[O-])C1
InChI:   InChI=1/C8H12O3/c9-7-3-4-1-5(7)6(2-4)8(10)11/h4-7,9H,1-3H2,(H,10,11)/p-1/t4-,5+,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.173 g/mol  logS: -0.45642  SlogP: -0.8567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481061  Sterimol/B1: 2.33078  Sterimol/B2: 3.13247  Sterimol/B3: 4.55822
  Sterimol/B4: 4.80646  Sterimol/L: 8.63989 
 
 Surface and Volume Properties
  Accessible surface: 316.003  Positive charged surface: 195.467  Negative charged surface: 120.536  Volume: 143.75
  Hydrophobic surface: 191.137  Hydrophilic surface: 124.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02171748
MAYBRIDGE-ZINC04368219