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CHEMBRIDGE-ZINC02470136

 MMsINC code: MMs00709792
Type: Ionized
Formula: C9H15O3-
SMILES:   O=C(C(CCC(=O)[O-])CCC)C
InChI:   InChI=1/C9H16O3/c1-3-4-8(7(2)10)5-6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=10.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.216 g/mol  logS: -1.38336  SlogP: 0.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973943  Sterimol/B1: 2.78785  Sterimol/B2: 3.37897  Sterimol/B3: 3.76567
  Sterimol/B4: 5.63774  Sterimol/L: 12.8213 
 
 Surface and Volume Properties
  Accessible surface: 390.62  Positive charged surface: 237.282  Negative charged surface: 153.338  Volume: 177.5
  Hydrophobic surface: 244.175  Hydrophilic surface: 146.445
 
 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:


MMs00709791
CHEMBRIDGE-ZINC02470136