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PUBCHEM-ZINC02154778

 MMsINC code: MMs02877345
Type: Neutral
Formula: C8H14O3
SMILES:   OC(=O)C(CC(C(=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)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.29424  SlogP: 1.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191929  Sterimol/B1: 2.01655  Sterimol/B2: 2.89334  Sterimol/B3: 3.95539
  Sterimol/B4: 4.79162  Sterimol/L: 11.7995 
 
 Surface and Volume Properties
  Accessible surface: 359.437  Positive charged surface: 224.334  Negative charged surface: 135.103  Volume: 161.625
  Hydrophobic surface: 198.421  Hydrophilic surface: 161.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02877346
PUBCHEM-ZINC02154778