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NCID-ZINC01694722

 MMsINC code: MMs02325874
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CCCC(C)C)C
InChI:   InChI=1/C10H20O2/c1-8(2)5-4-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=13.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572749  Sterimol/B1: 2.50011  Sterimol/B2: 2.95288  Sterimol/B3: 2.9648
  Sterimol/B4: 4.27015  Sterimol/L: 14.3674 
 
 Surface and Volume Properties
  Accessible surface: 411.236  Positive charged surface: 298.565  Negative charged surface: 112.671  Volume: 196.625
  Hydrophobic surface: 261.93  Hydrophilic surface: 149.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02325875
NCID-ZINC01694722