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PUBCHEM-ZINC05447552

 MMsINC code: MMs03272401
Type: Neutral
Formula: C13H18O
SMILES:   O=CCC(C)c1cc(ccc1)C(C)C
InChI:   InChI=1/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.35396  SlogP: 3.5025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13981  Sterimol/B1: 2.53716  Sterimol/B2: 3.89859  Sterimol/B3: 4.44155
  Sterimol/B4: 4.45042  Sterimol/L: 12.5358 
 
 Surface and Volume Properties
  Accessible surface: 435.607  Positive charged surface: 282.225  Negative charged surface: 153.382  Volume: 215.125
  Hydrophobic surface: 314.624  Hydrophilic surface: 120.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.