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NCID-ZINC04722704

 MMsINC code: MMs02397753
Type: Neutral
Formula: C20H18O
SMILES:   OCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H18O/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,21H,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.363 g/mol  logS: -4.50229  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402453  Sterimol/B1: 2.45829  Sterimol/B2: 4.09121  Sterimol/B3: 5.01947
  Sterimol/B4: 9.07171  Sterimol/L: 11.9499 
 
 Surface and Volume Properties
  Accessible surface: 497.625  Positive charged surface: 299.31  Negative charged surface: 198.314  Volume: 285.125
  Hydrophobic surface: 464.21  Hydrophilic surface: 33.415
 
 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.