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PUBCHEM-ZINC04658966

 MMsINC code: MMs03148643
Type: Neutral
Formula: C12H22O
SMILES:   OC(CC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C12H22O/c1-4-10(13)11-8-5-6-9(7-8)12(11,2)3/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.53497  SlogP: 2.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317021  Sterimol/B1: 3.35587  Sterimol/B2: 3.69165  Sterimol/B3: 4.18966
  Sterimol/B4: 4.44366  Sterimol/L: 10.6459 
 
 Surface and Volume Properties
  Accessible surface: 383.763  Positive charged surface: 281.169  Negative charged surface: 102.593  Volume: 205.75
  Hydrophobic surface: 299.105  Hydrophilic surface: 84.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.