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PUBCHEM-ZINC05191386

 MMsINC code: MMs03222310
Type: Neutral
Formula: C9H16O2
SMILES:   OCC1(C2CC(C1)CC2)CO
InChI:   InChI=1/C9H16O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h7-8,10-11H,1-6H2/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.64757  SlogP: 0.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360134  Sterimol/B1: 2.9667  Sterimol/B2: 3.91494  Sterimol/B3: 3.977
  Sterimol/B4: 4.16601  Sterimol/L: 9.63393 
 
 Surface and Volume Properties
  Accessible surface: 339.291  Positive charged surface: 272.308  Negative charged surface: 66.9835  Volume: 161
  Hydrophobic surface: 251.82  Hydrophilic surface: 87.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.