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PUBCHEM-ZINC02154777

 MMsINC code: MMs02877344
Type: Ionized
Formula: C8H13O3-
SMILES:   O=C(C(CC(C(=O)[O-])C)C)C
InChI:   InChI=1/C8H14O3/c1-5(7(3)9)4-6(2)8(10)11/h5-6H,4H2,1-3H3,(H,10,11)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -0.55469  SlogP: -0.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263218  Sterimol/B1: 2.00935  Sterimol/B2: 3.43452  Sterimol/B3: 3.92357
  Sterimol/B4: 5.7795  Sterimol/L: 9.94508 
 
 Surface and Volume Properties
  Accessible surface: 355.093  Positive charged surface: 200.376  Negative charged surface: 154.717  Volume: 160.5
  Hydrophobic surface: 202.398  Hydrophilic surface: 152.695
 
 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:


MMs02877343
PUBCHEM-ZINC02154777