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PUBCHEM-ZINC02032017

 MMsINC code: MMs02859083
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])C(CC(C)C)(CC)C
InChI:   InChI=1/C9H18O2/c1-5-9(4,8(10)11)6-7(2)3/h7H,5-6H2,1-4H3,(H,10,11)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2091 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: 0.278794  Sterimol/B1: 2.29563  Sterimol/B2: 3.67072  Sterimol/B3: 4.04583
  Sterimol/B4: 5.48336  Sterimol/L: 10.2689 
 
 Surface and Volume Properties
  Accessible surface: 361.714  Positive charged surface: 237.423  Negative charged surface: 124.291  Volume: 174.875
  Hydrophobic surface: 234.37  Hydrophilic surface: 127.344
 
 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:


MMs02859082
PUBCHEM-ZINC02032017