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ENAMINE-ZINC02461831

 MMsINC code: MMs01251295
Type: Neutral
Formula: C21H23ClN2O5
SMILES:   Clc1ccc(cc1)C=1NOC(C=1C(=O)NCCOCCO)c1ccccc1OC
InChI:   InChI=1/C21H23ClN2O5/c1-27-17-5-3-2-4-16(17)20-18(21(26)23-10-12-28-13-11-25)19(24-29-20)14-6-8-15(22)9-7-14/h2-9,20,24-25H,10-13H2,1H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.877 g/mol  logS: -4.59341  SlogP: 2.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255997  Sterimol/B1: 2.55407  Sterimol/B2: 3.38394  Sterimol/B3: 7.39567
  Sterimol/B4: 7.75666  Sterimol/L: 15.4831 
 
 Surface and Volume Properties
  Accessible surface: 649.157  Positive charged surface: 429.874  Negative charged surface: 219.283  Volume: 383.5
  Hydrophobic surface: 534.269  Hydrophilic surface: 114.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.