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PUBCHEM-ZINC05134540

 MMsINC code: MMs03209519
Type: Neutral
Formula: C9H10O2
SMILES:   O=C1C2C(C3CC2CC3)C1=O
InChI:   InChI=1/C9H10O2/c10-8-6-4-1-2-5(3-4)7(6)9(8)11/h4-7H,1-3H2/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=132.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -1.91104  SlogP: 0.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504342  Sterimol/B1: 2.39555  Sterimol/B2: 3.41669  Sterimol/B3: 3.71644
  Sterimol/B4: 4.81505  Sterimol/L: 8.79996 
 
 Surface and Volume Properties
  Accessible surface: 311.267  Positive charged surface: 176.065  Negative charged surface: 116.914  Volume: 142.75
  Hydrophobic surface: 205.225  Hydrophilic surface: 106.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.