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PUBCHEM-ZINC02154780

 MMsINC code: MMs02877348
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)=17.9301 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: 0.259512  Sterimol/B1: 2.22032  Sterimol/B2: 2.91968  Sterimol/B3: 3.90125
  Sterimol/B4: 5.77877  Sterimol/L: 9.69281 
 
 Surface and Volume Properties
  Accessible surface: 352.518  Positive charged surface: 196.901  Negative charged surface: 155.617  Volume: 159.125
  Hydrophobic surface: 202.857  Hydrophilic surface: 149.661
 
 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:


MMs02877347
PUBCHEM-ZINC02154780