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NANOSIN-ZINC01509276

 MMsINC code: MMs02196198
Type: Neutral
Formula: C22H21ClN2O4
SMILES:   Clc1ccc(NNC(=O)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H21ClN2O4/c1-28-19-11-3-15(4-12-19)22(27,16-5-13-20(29-2)14-6-16)21(26)25-24-18-9-7-17(23)8-10-18/h3-14,24,27H,1-2H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.873 g/mol  logS: -5.45257  SlogP: 4.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12191  Sterimol/B1: 2.4426  Sterimol/B2: 3.95488  Sterimol/B3: 4.43608
  Sterimol/B4: 11.1951  Sterimol/L: 19.0308 
 
 Surface and Volume Properties
  Accessible surface: 690.571  Positive charged surface: 404.64  Negative charged surface: 285.931  Volume: 380.5
  Hydrophobic surface: 606.73  Hydrophilic surface: 83.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.