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NCID-ZINC05201755

 MMsINC code: MMs02447668
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])C1C2C1CCCCCC2
InChI:   InChI=1/C10H16O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h7-9H,1-6H2,(H,11,12)/p-1/t7-,8+,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -3.14497  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287365  Sterimol/B1: 3.05815  Sterimol/B2: 3.44534  Sterimol/B3: 3.94272
  Sterimol/B4: 4.37199  Sterimol/L: 10.1292 
 
 Surface and Volume Properties
  Accessible surface: 357.361  Positive charged surface: 241.551  Negative charged surface: 115.811  Volume: 173.625
  Hydrophobic surface: 265.894  Hydrophilic surface: 91.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02447667
NCID-ZINC05201755