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ASINEX-ZINC00821057

 MMsINC code: MMs00181058
Type: Neutral
Formula: C19H23ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)N(C)C(C)=C1C(OC1CCCC1)=O
InChI:   InChI=1/C19H23ClN2O5/c1-10-15(18(24)27-12-6-4-5-7-12)16(21-19(25)22(10)2)11-8-13(20)17(23)14(9-11)26-3/h8-9,12,16,23H,4-7H2,1-3H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.855 g/mol  logS: -3.79021  SlogP: 3.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158591  Sterimol/B1: 2.33102  Sterimol/B2: 2.35378  Sterimol/B3: 5.40667
  Sterimol/B4: 9.43641  Sterimol/L: 13.7689 
 
 Surface and Volume Properties
  Accessible surface: 600.739  Positive charged surface: 417.338  Negative charged surface: 183.401  Volume: 356
  Hydrophobic surface: 469.216  Hydrophilic surface: 131.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.