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PUBCHEM-ZINC05837594

 MMsINC code: MMs03408862
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])C(C(CCC)C)(C)C
InChI:   InChI=1/C9H18O2/c1-5-6-7(2)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.233 g/mol  logS: -2.52038  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218161  Sterimol/B1: 3.26579  Sterimol/B2: 3.36439  Sterimol/B3: 4.04595
  Sterimol/B4: 4.5293  Sterimol/L: 11.4973 
 
 Surface and Volume Properties
  Accessible surface: 365.593  Positive charged surface: 237.245  Negative charged surface: 128.348  Volume: 177.75
  Hydrophobic surface: 233.428  Hydrophilic surface: 132.165
 
 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:


MMs03408861
PUBCHEM-ZINC05837594