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NCID-ZINC01556394

 MMsINC code: MMs02219854
Type: Neutral
Formula: C22H22O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C=C2C1CCc1cc(OC)ccc12
InChI:   InChI=1/C22H22O3/c1-24-17-6-3-14(4-7-17)21-12-16(23)13-22-19-10-8-18(25-2)11-15(19)5-9-20(21)22/h3-4,6-8,10-11,13,20-21H,5,9,12H2,1-2H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.415 g/mol  logS: -5.12312  SlogP: 4.40617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569852  Sterimol/B1: 2.27087  Sterimol/B2: 2.75889  Sterimol/B3: 5.04719
  Sterimol/B4: 7.78914  Sterimol/L: 18.6686 
 
 Surface and Volume Properties
  Accessible surface: 588.266  Positive charged surface: 401.088  Negative charged surface: 187.178  Volume: 333.25
  Hydrophobic surface: 518.983  Hydrophilic surface: 69.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.