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NCID-ZINC01645342

 MMsINC code: MMs02286237
Type: Neutral
Formula: C20H18O
SMILES:   O=C/1c2cc(ccc2C\C\1=C\1/CCc2c/1cc(cc2)C)C
InChI:   InChI=1/C20H18O/c1-12-3-5-14-7-8-16(17(14)9-12)19-11-15-6-4-13(2)10-18(15)20(19)21/h3-6,9-10H,7-8,11H2,1-2H3/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.363 g/mol  logS: -5.80709  SlogP: 4.44218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142193  Sterimol/B1: 1.969  Sterimol/B2: 2.3837  Sterimol/B3: 2.51221
  Sterimol/B4: 7.68829  Sterimol/L: 15.6485 
 
 Surface and Volume Properties
  Accessible surface: 524.653  Positive charged surface: 322.834  Negative charged surface: 201.819  Volume: 287.25
  Hydrophobic surface: 490.796  Hydrophilic surface: 33.857
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.