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IBS-ZINC00506976

 MMsINC code: MMs01742656
Type: Ionized
Formula: C9H15O3-
SMILES:   O=C(CCC(C(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.216 g/mol  logS: -1.38336  SlogP: 0.3777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807137  Sterimol/B1: 2.13585  Sterimol/B2: 2.6777  Sterimol/B3: 3.53711
  Sterimol/B4: 6.19431  Sterimol/L: 12.3476 
 
 Surface and Volume Properties
  Accessible surface: 385.186  Positive charged surface: 232.077  Negative charged surface: 153.11  Volume: 177.625
  Hydrophobic surface: 243.432  Hydrophilic surface: 141.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01742655
IBS-ZINC00506976