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NCID-ZINC01631883

 MMsINC code: MMs02276668
Type: Tautomer
Formula: C21H20O
SMILES:   O=C/1/C(/CCCC\C\1=C/c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C21H20O/c22-21-19(15-17-9-3-1-4-10-17)13-7-8-14-20(21)16-18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b19-15-,20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.39 g/mol  logS: -5.43163  SlogP: 5.2967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575186  Sterimol/B1: 2.65933  Sterimol/B2: 3.58199  Sterimol/B3: 4.00256
  Sterimol/B4: 6.80085  Sterimol/L: 15.3217 
 
 Surface and Volume Properties
  Accessible surface: 525.78  Positive charged surface: 292.964  Negative charged surface: 232.816  Volume: 301.5
  Hydrophobic surface: 497.871  Hydrophilic surface: 27.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02276667
NCID-ZINC01631883