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NCID-ZINC01873933

 MMsINC code: MMs02377258
Type: Neutral
Formula: C9H12O2
SMILES:   OC1(C=C(C)C(=O)C(=C1)C)C
InChI:   InChI=1/C9H12O2/c1-6-4-9(3,11)5-7(2)8(6)10/h4-5,11H,1-3H3

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Potential Energy
Epot(MMFF94)=18.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.24094  SlogP: 1.2127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166351  Sterimol/B1: 3.0719  Sterimol/B2: 3.52095  Sterimol/B3: 4.51028
  Sterimol/B4: 5.04284  Sterimol/L: 8.86909 
 
 Surface and Volume Properties
  Accessible surface: 350.8  Positive charged surface: 220.96  Negative charged surface: 129.84  Volume: 156.875
  Hydrophobic surface: 241.829  Hydrophilic surface: 108.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.