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PUBCHEM-ZINC01675057

 MMsINC code: MMs02818559
Type: Tautomer
Formula: C10H16O3
SMILES:   O=C(\C(=C(\O)/C)\C(=O)C)CC(C)C
InChI:   InChI=1/C10H16O3/c1-6(2)5-9(13)10(7(3)11)8(4)12/h6,11H,5H2,1-4H3/b10-7-

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Potential Energy
Epot(MMFF94)=48.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.69702  SlogP: 2.0226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101999  Sterimol/B1: 2.50054  Sterimol/B2: 3.8108  Sterimol/B3: 4.2432
  Sterimol/B4: 4.6616  Sterimol/L: 12.0122 
 
 Surface and Volume Properties
  Accessible surface: 400.347  Positive charged surface: 252.081  Negative charged surface: 148.266  Volume: 191
  Hydrophobic surface: 271.315  Hydrophilic surface: 129.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02818558
PUBCHEM-ZINC01675057