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PUBCHEM-ZINC05761359

 MMsINC code: MMs03374626
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7486 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: 0.299751  Sterimol/B1: 2.49256  Sterimol/B2: 3.86119  Sterimol/B3: 3.90387
  Sterimol/B4: 4.21368  Sterimol/L: 9.85401 
 
 Surface and Volume Properties
  Accessible surface: 340.367  Positive charged surface: 206.847  Negative charged surface: 133.519  Volume: 156.875
  Hydrophobic surface: 197.205  Hydrophilic surface: 143.162
 
 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:


MMs03374625
PUBCHEM-ZINC05761359