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PUBCHEM-ZINC04787699

 MMsINC code: MMs03171302
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2CCC(C1)C2(C)C
InChI:   InChI=1/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.8835  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.534645  Sterimol/B1: 2.79974  Sterimol/B2: 3.65358  Sterimol/B3: 3.6654
  Sterimol/B4: 4.79437  Sterimol/L: 7.76363 
 
 Surface and Volume Properties
  Accessible surface: 315.283  Positive charged surface: 207.754  Negative charged surface: 107.529  Volume: 150.125
  Hydrophobic surface: 239.992  Hydrophilic surface: 75.291
 
 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.