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PUBCHEM-ZINC01849708

 MMsINC code: MMs02825330
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(CCC(C)C)(CC)C
InChI:   InChI=1/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.0356  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227236  Sterimol/B1: 2.08793  Sterimol/B2: 2.68093  Sterimol/B3: 4.99018
  Sterimol/B4: 6.08653  Sterimol/L: 11.5495 
 
 Surface and Volume Properties
  Accessible surface: 391.966  Positive charged surface: 256.714  Negative charged surface: 135.252  Volume: 194.875
  Hydrophobic surface: 251.732  Hydrophilic surface: 140.234
 
 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:


MMs02825329
PUBCHEM-ZINC01849708