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NCID-ZINC01599873

 MMsINC code: MMs02253083
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(C(C)C)(C(C)C)CC
InChI:   InChI=1/C10H20O2/c1-6-10(7(2)3,8(4)5)9(11)12/h7-8H,6H2,1-5H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.0356  SlogP: 1.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450639  Sterimol/B1: 2.40696  Sterimol/B2: 4.00322  Sterimol/B3: 4.0323
  Sterimol/B4: 6.36089  Sterimol/L: 9.24706 
 
 Surface and Volume Properties
  Accessible surface: 363.039  Positive charged surface: 236.055  Negative charged surface: 126.983  Volume: 194.625
  Hydrophobic surface: 231.21  Hydrophilic surface: 131.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02253082
NCID-ZINC01599873