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PUBCHEM-ZINC06036131

 MMsINC code: MMs03505906
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(CC(C)(C)C)C
InChI:   InChI=1/C8H16O2/c1-6(7(9)10)5-8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294693  Sterimol/B1: 2.52217  Sterimol/B2: 3.36339  Sterimol/B3: 3.71781
  Sterimol/B4: 4.77064  Sterimol/L: 9.80389 
 
 Surface and Volume Properties
  Accessible surface: 343.613  Positive charged surface: 216.406  Negative charged surface: 127.207  Volume: 160.125
  Hydrophobic surface: 209.467  Hydrophilic surface: 134.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03505905
PUBCHEM-ZINC06036131