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ENAMINE-ZINC03276423

 MMsINC code: MMs01345422
Type: Neutral
Formula: C21H20ClNO5
SMILES:   Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C21H20ClNO5/c22-15-9-7-14(8-10-15)20(25)17-5-1-2-6-18(17)21(26)28-13-19(24)23-12-16-4-3-11-27-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -5.4413  SlogP: 3.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463779  Sterimol/B1: 2.90831  Sterimol/B2: 3.65103  Sterimol/B3: 4.5832
  Sterimol/B4: 10.4067  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 680.727  Positive charged surface: 398.707  Negative charged surface: 282.02  Volume: 366.25
  Hydrophobic surface: 570.743  Hydrophilic surface: 109.984
 
 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.