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PUBCHEM-ZINC05114581

 MMsINC code: MMs03202798
Type: Neutral
Formula: C9H12O4
SMILES:   O=C1C(C)C(=O)CCC1C(OC)=O
InChI:   InChI=1/C9H12O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=14.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.73411  SlogP: 0.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119828  Sterimol/B1: 2.35865  Sterimol/B2: 2.46705  Sterimol/B3: 3.84505
  Sterimol/B4: 5.60373  Sterimol/L: 11.0608 
 
 Surface and Volume Properties
  Accessible surface: 370.289  Positive charged surface: 247.38  Negative charged surface: 122.909  Volume: 171.125
  Hydrophobic surface: 245.002  Hydrophilic surface: 125.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03202799
PUBCHEM-ZINC05114581


MMs03202800
PUBCHEM-ZINC05114581