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IBS-ZINC04833902

 MMsINC code: MMs01899527
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])C1CCC(CC1C)C
InChI:   InChI=1/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -2.73179  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161611  Sterimol/B1: 2.86121  Sterimol/B2: 3.15883  Sterimol/B3: 3.91124
  Sterimol/B4: 4.5333  Sterimol/L: 10.254 
 
 Surface and Volume Properties
  Accessible surface: 348.764  Positive charged surface: 235.98  Negative charged surface: 112.784  Volume: 166.25
  Hydrophobic surface: 235.708  Hydrophilic surface: 113.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01899526
IBS-ZINC04833902