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PUBCHEM-ZINC05766018

 MMsINC code: MMs03379373
Type: Neutral
Formula: C9H10O3
SMILES:   OC/1CC(C)=C(C=O)\C\1=C/C=O
InChI:   InChI=1/C9H10O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h2-3,5,9,12H,4H2,1H3/b7-2-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -0.84508  SlogP: 0.3917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608236  Sterimol/B1: 2.60835  Sterimol/B2: 2.70688  Sterimol/B3: 3.5844
  Sterimol/B4: 4.8692  Sterimol/L: 10.8694 
 
 Surface and Volume Properties
  Accessible surface: 342.502  Positive charged surface: 204.939  Negative charged surface: 137.563  Volume: 159.625
  Hydrophobic surface: 182.854  Hydrophilic surface: 159.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.