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PUBCHEM-ZINC05820192

 MMsINC code: MMs03399221
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])\C=C(/CCCCCC)\C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.31845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.57996  SlogP: 1.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687983  Sterimol/B1: 2.80221  Sterimol/B2: 3.35272  Sterimol/B3: 3.61097
  Sterimol/B4: 3.90997  Sterimol/L: 14.8021 
 
 Surface and Volume Properties
  Accessible surface: 424.122  Positive charged surface: 282.462  Negative charged surface: 141.66  Volume: 191.5
  Hydrophobic surface: 299.158  Hydrophilic surface: 124.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03399220
PUBCHEM-ZINC05820192