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MAYBRIDGE-ZINC04368217

 MMsINC code: MMs02171747
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9618 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: 0.486197  Sterimol/B1: 2.29495  Sterimol/B2: 2.63721  Sterimol/B3: 4.67768
  Sterimol/B4: 5.01732  Sterimol/L: 9.32655 
 
 Surface and Volume Properties
  Accessible surface: 312.464  Positive charged surface: 193.407  Negative charged surface: 119.057  Volume: 143.75
  Hydrophobic surface: 188.658  Hydrophilic surface: 123.806
 
 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:


MMs02171746
MAYBRIDGE-ZINC04368217