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NCID-ZINC05839802

 MMsINC code: MMs02505357
Type: Neutral
Formula: C21H22ClN3O5
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NO)cc2
InChI:   InChI=1/C21H22ClN3O5/c1-28-17-7-11-6-15(23-18(11)20(30-3)19(17)29-2)21(26)25-10-12(9-22)14-5-4-13(24-27)8-16(14)25/h4-8,12,23-24,27H,9-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.876 g/mol  logS: -4.19082  SlogP: 3.9776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277848  Sterimol/B1: 1.969  Sterimol/B2: 3.35719  Sterimol/B3: 3.53579
  Sterimol/B4: 8.99294  Sterimol/L: 18.4226 
 
 Surface and Volume Properties
  Accessible surface: 686.469  Positive charged surface: 465.489  Negative charged surface: 215.388  Volume: 383.5
  Hydrophobic surface: 486.269  Hydrophilic surface: 200.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.