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NCID-ZINC04794961

 MMsINC code: MMs02406904
Type: Neutral
Formula: C9H12O2
SMILES:   OC1CC(=O)C(CC=C)=C1C
InChI:   InChI=1/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.28752  SlogP: 1.2127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123896  Sterimol/B1: 1.969  Sterimol/B2: 2.89533  Sterimol/B3: 3.01402
  Sterimol/B4: 6.45143  Sterimol/L: 10.9916 
 
 Surface and Volume Properties
  Accessible surface: 356.415  Positive charged surface: 227.387  Negative charged surface: 129.028  Volume: 160.25
  Hydrophobic surface: 218.553  Hydrophilic surface: 137.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.