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ENAMINE-ZINC03402741

 MMsINC code: MMs01420900
Type: Neutral
Formula: C21H20ClNO6
SMILES:   Clc1ccc(cc1)C(=O)CCC(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O
InChI:   InChI=1/C21H20ClNO6/c1-13(21(26)23-16-6-8-18-19(12-16)28-11-10-27-18)29-20(25)9-7-17(24)14-2-4-15(22)5-3-14/h2-6,8,12-13H,7,9-11H2,1H3,(H,23,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.845 g/mol  logS: -5.16933  SlogP: 3.6445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435173  Sterimol/B1: 1.98265  Sterimol/B2: 3.64332  Sterimol/B3: 4.5657
  Sterimol/B4: 6.79642  Sterimol/L: 23.817 
 
 Surface and Volume Properties
  Accessible surface: 713.061  Positive charged surface: 417.934  Negative charged surface: 295.127  Volume: 370.75
  Hydrophobic surface: 569.913  Hydrophilic surface: 143.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.