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NCID-ZINC01576574

MMsINC code: MMs02235129

Type: Neutral
Formula: C16H22O
SMILES:   Oc1ccc(cc1CC=C(C)C)C(C=C)(C)C
InChI:   InChI=1/C16H22O/c1-6-16(4,5)14-9-10-15(17)13(11-14)8-7-12(2)3/h6-7,9-11,17H,1,8H2,2-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -5.34394  SlogP: 4.36447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119766  Sterimol/B1: 2.918  Sterimol/B2: 3.79938  Sterimol/B3: 4.76505
  Sterimol/B4: 4.81966  Sterimol/L: 13.8331 
 
 Surface and Volume Properties
  Accessible surface: 481.78  Positive charged surface: 316.299  Negative charged surface: 165.481  Volume: 262.5
  Hydrophobic surface: 375.4  Hydrophilic surface: 106.38
 
 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.