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NCID-ZINC01694722

 MMsINC code: MMs02325875
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=12.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.6625  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653707  Sterimol/B1: 2.49885  Sterimol/B2: 2.89433  Sterimol/B3: 3.33684
  Sterimol/B4: 4.60357  Sterimol/L: 14.0911 
 
 Surface and Volume Properties
  Accessible surface: 416.521  Positive charged surface: 283.444  Negative charged surface: 133.076  Volume: 196.375
  Hydrophobic surface: 271.076  Hydrophilic surface: 145.445
 
 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:


MMs02325874
NCID-ZINC01694722