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ENAMINE-ZINC05506317

 MMsINC code: MMs01617962
Type: Neutral
Formula: C21H22ClNO5
SMILES:   Clc1ccccc1COc1ccccc1C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C21H22ClNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.862 g/mol  logS: -5.18677  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116952  Sterimol/B1: 2.90688  Sterimol/B2: 3.07773  Sterimol/B3: 3.47479
  Sterimol/B4: 10.5095  Sterimol/L: 20.6914 
 
 Surface and Volume Properties
  Accessible surface: 701.606  Positive charged surface: 429.616  Negative charged surface: 271.99  Volume: 373.25
  Hydrophobic surface: 613.161  Hydrophilic surface: 88.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.