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NCID-ZINC05600317

 MMsINC code: MMs02478939
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])CC1C2C(CC1)CCC2
InChI:   InChI=1/C10H16O2/c11-10(12)6-8-5-4-7-2-1-3-9(7)8/h7-9H,1-6H2,(H,11,12)/p-1/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -3.45842  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162422  Sterimol/B1: 2.91625  Sterimol/B2: 3.13565  Sterimol/B3: 3.27601
  Sterimol/B4: 5.47099  Sterimol/L: 11.1982 
 
 Surface and Volume Properties
  Accessible surface: 363.02  Positive charged surface: 256.648  Negative charged surface: 106.372  Volume: 170.125
  Hydrophobic surface: 271.476  Hydrophilic surface: 91.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02478938
NCID-ZINC05600317