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PUBCHEM-ZINC06032254

 MMsINC code: MMs03504950
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC2(C(C1)CCCC2)C
InChI:   InChI=1/C10H16O/c1-10-5-3-2-4-8(10)6-9(11)7-10/h8H,2-7H2,1H3/t8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.71217  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33885  Sterimol/B1: 1.969  Sterimol/B2: 3.1419  Sterimol/B3: 4.74501
  Sterimol/B4: 4.78036  Sterimol/L: 10.0371 
 
 Surface and Volume Properties
  Accessible surface: 334.408  Positive charged surface: 237.506  Negative charged surface: 96.902  Volume: 165.25
  Hydrophobic surface: 271.279  Hydrophilic surface: 63.129
 
 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.