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IFLAB-ZINC02705520

 MMsINC code: MMs01996787
Type: Tautomer
Formula: C23H22ClNO4
SMILES:   Clc1cc(ccc1)C1N(CC=C)C(=O)C(O)=C1C(=O)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C23H22ClNO4/c1-4-11-25-20(15-7-6-8-17(24)13-15)19(22(27)23(25)28)21(26)16-9-10-18(29-5-2)14(3)12-16/h4,6-10,12-13,20,27H,1,5,11H2,2-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -5.63118  SlogP: 4.90692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1895  Sterimol/B1: 4.03711  Sterimol/B2: 4.4678  Sterimol/B3: 6.83287
  Sterimol/B4: 6.83662  Sterimol/L: 16.6019 
 
 Surface and Volume Properties
  Accessible surface: 695.212  Positive charged surface: 375.943  Negative charged surface: 319.269  Volume: 390.625
  Hydrophobic surface: 514.69  Hydrophilic surface: 180.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01996786
IFLAB-ZINC02705520