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PUBCHEM-ZINC05819951

 MMsINC code: MMs03399029
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C\C(=C/CCCCC)\C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h7H,3-6,8H2,1-2H3,(H,11,12)/p-1/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.26011  SlogP: 1.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748822  Sterimol/B1: 2.95481  Sterimol/B2: 3.64721  Sterimol/B3: 3.96007
  Sterimol/B4: 4.17895  Sterimol/L: 13.5348 
 
 Surface and Volume Properties
  Accessible surface: 417.595  Positive charged surface: 278.428  Negative charged surface: 139.166  Volume: 191.75
  Hydrophobic surface: 302.417  Hydrophilic surface: 115.178
 
 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:


MMs03399028
PUBCHEM-ZINC05819951