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OTAVA-ZINC05606406

 MMsINC code: MMs02604213
Type: Neutral
Formula: C22H18ClNO4
SMILES:   Clc1cc2c(OC(=C(OCc3c(noc3C)C)C2=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H18ClNO4/c1-12-4-6-15(7-5-12)21-22(26-11-18-13(2)24-28-14(18)3)20(25)17-10-16(23)8-9-19(17)27-21/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.842 g/mol  logS: -6.88414  SlogP: 5.68036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580591  Sterimol/B1: 2.38656  Sterimol/B2: 3.17868  Sterimol/B3: 3.29212
  Sterimol/B4: 10.4413  Sterimol/L: 16.0318 
 
 Surface and Volume Properties
  Accessible surface: 610.488  Positive charged surface: 315.011  Negative charged surface: 295.477  Volume: 360.625
  Hydrophobic surface: 551.626  Hydrophilic surface: 58.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.