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PUBCHEM-ZINC05765391

 MMsINC code: MMs03378974
Type: Neutral
Formula: C10H18O2
SMILES:   O1C2(CCC(CC2O)C1(C)C)C
InChI:   InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.49159  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471423  Sterimol/B1: 2.5585  Sterimol/B2: 3.70916  Sterimol/B3: 4.23977
  Sterimol/B4: 5.1072  Sterimol/L: 9.23169 
 
 Surface and Volume Properties
  Accessible surface: 357.481  Positive charged surface: 263.214  Negative charged surface: 94.267  Volume: 179
  Hydrophobic surface: 258.35  Hydrophilic surface: 99.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.