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IBS-ZINC02417917

 MMsINC code: MMs01857442
Type: Neutral
Formula: C22H21Cl2NO3
SMILES:   Clc1ccccc1CN1Cc2c(OC1)c(Cl)cc1c2OC(=O)C=C1CCCC
InChI:   InChI=1/C22H21Cl2NO3/c1-2-3-6-14-9-20(26)28-21-16(14)10-19(24)22-17(21)12-25(13-27-22)11-15-7-4-5-8-18(15)23/h4-5,7-10H,2-3,6,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=81.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.32 g/mol  logS: -7.65971  SlogP: 6.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474231  Sterimol/B1: 2.6649  Sterimol/B2: 3.70439  Sterimol/B3: 4.84441
  Sterimol/B4: 7.60338  Sterimol/L: 19.3846 
 
 Surface and Volume Properties
  Accessible surface: 661.903  Positive charged surface: 364.173  Negative charged surface: 297.729  Volume: 377.375
  Hydrophobic surface: 556.474  Hydrophilic surface: 105.429
 
 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.