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IFLAB-ZINC04568700

 MMsINC code: MMs02059285
Type: Ionized
Formula: C20H22ClN2O4+
SMILES:   Clc1cc(ccc1)C(=O)NCC([NH+]1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21ClN2O4/c21-16-3-1-2-15(10-16)20(24)22-12-17(23-6-8-25-9-7-23)14-4-5-18-19(11-14)27-13-26-18/h1-5,10-11,17H,6-9,12-13H2,(H,22,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.859 g/mol  logS: -4.15328  SlogP: 1.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112645  Sterimol/B1: 2.39734  Sterimol/B2: 3.83426  Sterimol/B3: 4.1192
  Sterimol/B4: 7.79702  Sterimol/L: 17.7208 
 
 Surface and Volume Properties
  Accessible surface: 622.846  Positive charged surface: 408.004  Negative charged surface: 214.842  Volume: 358
  Hydrophobic surface: 523.444  Hydrophilic surface: 99.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02059284
IFLAB-ZINC04568700