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NCID-ZINC01595517

 MMsINC code: MMs02249785
Type: Neutral
Formula: C16H18O
SMILES:   OC(C(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -3.70226  SlogP: 4.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261485  Sterimol/B1: 3.58993  Sterimol/B2: 3.80623  Sterimol/B3: 4.00388
  Sterimol/B4: 6.46882  Sterimol/L: 12.0084 
 
 Surface and Volume Properties
  Accessible surface: 446.381  Positive charged surface: 279.448  Negative charged surface: 166.934  Volume: 247.5
  Hydrophobic surface: 400.816  Hydrophilic surface: 45.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.