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PUBCHEM-ZINC06032298

 MMsINC code: MMs03505009
Type: Neutral
Formula: C8H12O
SMILES:   O=C1CC2CC1(CC2)C
InChI:   InChI=1/C8H12O/c1-8-3-2-6(5-8)4-7(8)9/h6H,2-5H2,1H3/t6-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.05483  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435305  Sterimol/B1: 3.31971  Sterimol/B2: 3.40095  Sterimol/B3: 3.66695
  Sterimol/B4: 3.72976  Sterimol/L: 8.0484 
 
 Surface and Volume Properties
  Accessible surface: 299.831  Positive charged surface: 207.658  Negative charged surface: 92.1739  Volume: 135
  Hydrophobic surface: 242.237  Hydrophilic surface: 57.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.