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CHEMDIV-ZINC00248493

 MMsINC code: MMs00846042
Type: Ionized
Formula: C10H15O3-
SMILES:   O=C(CC1C(C)(C)C1CC(=O)[O-])C
InChI:   InChI=1/C10H16O3/c1-6(11)4-7-8(5-9(12)13)10(7,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.79654  SlogP: 0.3777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236492  Sterimol/B1: 3.27637  Sterimol/B2: 3.49035  Sterimol/B3: 3.84859
  Sterimol/B4: 5.38195  Sterimol/L: 10.2246 
 
 Surface and Volume Properties
  Accessible surface: 380.414  Positive charged surface: 222.288  Negative charged surface: 158.126  Volume: 189.25
  Hydrophobic surface: 260.525  Hydrophilic surface: 119.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00846041
CHEMDIV-ZINC00248493