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PUBCHEM-ZINC05761128

 MMsINC code: MMs03374364
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(C(C(C)C)C)C
InChI:   InChI=1/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10)/p-1/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29925  Sterimol/B1: 2.0572  Sterimol/B2: 3.73331  Sterimol/B3: 4.64216
  Sterimol/B4: 4.82034  Sterimol/L: 9.71158 
 
 Surface and Volume Properties
  Accessible surface: 339.522  Positive charged surface: 209.192  Negative charged surface: 130.33  Volume: 159.625
  Hydrophobic surface: 199.316  Hydrophilic surface: 140.206
 
 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:


MMs03374363
PUBCHEM-ZINC05761128