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PUBCHEM-ZINC05767664

 MMsINC code: MMs03380332
Type: Neutral
Formula: C8H10O2
SMILES:   OC(=O)C1C2C1C=C(C2)C
InChI:   InChI=1/C8H10O2/c1-4-2-5-6(3-4)7(5)8(9)10/h2,5-7H,3H2,1H3,(H,9,10)/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -0.50494  SlogP: 1.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301461  Sterimol/B1: 3.37533  Sterimol/B2: 3.38292  Sterimol/B3: 3.58604
  Sterimol/B4: 4.61351  Sterimol/L: 9.27382 
 
 Surface and Volume Properties
  Accessible surface: 318.913  Positive charged surface: 219.094  Negative charged surface: 99.8182  Volume: 140.125
  Hydrophobic surface: 235.957  Hydrophilic surface: 82.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03380333
PUBCHEM-ZINC05767664