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NCID-ZINC01689795

 MMsINC code: MMs02322212
Type: Neutral
Formula: C16H18O
SMILES:   OC(CC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2643 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: 0.152747  Sterimol/B1: 2.42199  Sterimol/B2: 2.43472  Sterimol/B3: 5.01192
  Sterimol/B4: 6.75657  Sterimol/L: 12.9091 
 
 Surface and Volume Properties
  Accessible surface: 468.855  Positive charged surface: 276.239  Negative charged surface: 192.616  Volume: 247.125
  Hydrophobic surface: 415.41  Hydrophilic surface: 53.445
 
 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.