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NCID-ZINC01627271

MMsINC code: MMs02273512

Type: Neutral
Formula: C12H18O
SMILES:   Oc1ccc(cc1C)C(CC)(C)C
InChI:   InChI=1/C12H18O/c1-5-12(3,4)10-6-7-11(13)9(2)8-10/h6-8,13H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.7182  SlogP: 3.38822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109131  Sterimol/B1: 3.6108  Sterimol/B2: 3.63471  Sterimol/B3: 3.99962
  Sterimol/B4: 4.2506  Sterimol/L: 11.7486 
 
 Surface and Volume Properties
  Accessible surface: 404.455  Positive charged surface: 265.145  Negative charged surface: 139.31  Volume: 200.75
  Hydrophobic surface: 306.539  Hydrophilic surface: 97.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.