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PUBCHEM-ZINC05158343

 MMsINC code: MMs03214607
Type: Neutral
Formula: C10H18O2
SMILES:   OC1(CCC(CC1O)C(C)=C)C
InChI:   InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.47683  SlogP: 1.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289253  Sterimol/B1: 2.09965  Sterimol/B2: 3.38017  Sterimol/B3: 4.72777
  Sterimol/B4: 4.80292  Sterimol/L: 10.9507 
 
 Surface and Volume Properties
  Accessible surface: 370.08  Positive charged surface: 255.776  Negative charged surface: 114.304  Volume: 184.75
  Hydrophobic surface: 236.549  Hydrophilic surface: 133.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.