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IFLAB-ZINC02705520

 MMsINC code: MMs01996789
Type: Tautomer
Formula: C23H22ClNO4
SMILES:   Clc1cc(ccc1)C\1N(CC=C)C(=O)C(=O)/C/1=C(/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/h4,6-10,12-13,20,26H,1,5,11H2,2-3H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.885 g/mol  logS: -5.63118  SlogP: 4.75032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237734  Sterimol/B1: 3.77963  Sterimol/B2: 4.18069  Sterimol/B3: 6.20705
  Sterimol/B4: 7.05109  Sterimol/L: 15.0842 
 
 Surface and Volume Properties
  Accessible surface: 657.29  Positive charged surface: 358.619  Negative charged surface: 298.671  Volume: 385.375
  Hydrophobic surface: 470.986  Hydrophilic surface: 186.304
 
 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