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ASINEX-ZINC00890349

 MMsINC code: MMs00209298
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1cc(OC)c(OC)cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C21H21ClN2O5/c1-28-18-8-5-14(11-19(18)29-2)16-12-17(13-3-6-15(22)7-4-13)24(23-16)20(25)9-10-21(26)27/h3-8,11,17H,9-10,12H2,1-2H3,(H,26,27)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.35645  SlogP: 3.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790932  Sterimol/B1: 3.85427  Sterimol/B2: 4.50303  Sterimol/B3: 5.80158
  Sterimol/B4: 8.24634  Sterimol/L: 16.3135 
 
 Surface and Volume Properties
  Accessible surface: 700.393  Positive charged surface: 448.1  Negative charged surface: 252.292  Volume: 378.375
  Hydrophobic surface: 549.722  Hydrophilic surface: 150.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00209299
ASINEX-ZINC00890349