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ENAMINE-ZINC03244544

MMsINC code: MMs01326811

Type: Neutral
Formula: C21H24ClNO6
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H24ClNO6/c1-26-17-10-15(11-18(27-2)21(17)28-3)6-9-20(25)29-13-19(24)23-12-14-4-7-16(22)8-5-14/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.877 g/mol  logS: -4.5359  SlogP: 3.42437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200219  Sterimol/B1: 2.3505  Sterimol/B2: 3.32247  Sterimol/B3: 3.76934
  Sterimol/B4: 9.50849  Sterimol/L: 24.3662 
 
 Surface and Volume Properties
  Accessible surface: 749.611  Positive charged surface: 515.463  Negative charged surface: 234.148  Volume: 389.625
  Hydrophobic surface: 634.093  Hydrophilic surface: 115.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.