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NCID-ZINC05385242

 MMsINC code: MMs02457236
Type: Neutral
Formula: C21H22Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1C1NC(C(C(OCC)=O)=C(N)C1)c1cccc(OC)c1O
InChI:   InChI=1/C21H22Cl2N2O4/c1-3-29-21(27)18-15(24)10-16(12-8-7-11(22)9-14(12)23)25-19(18)13-5-4-6-17(28-2)20(13)26/h4-9,16,19,25-26H,3,10,24H2,1-2H3/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.323 g/mol  logS: -5.08875  SlogP: 4.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105643  Sterimol/B1: 2.43698  Sterimol/B2: 2.70252  Sterimol/B3: 5.8138
  Sterimol/B4: 8.0308  Sterimol/L: 17.4689 
 
 Surface and Volume Properties
  Accessible surface: 660.706  Positive charged surface: 375.062  Negative charged surface: 285.644  Volume: 385.125
  Hydrophobic surface: 517.037  Hydrophilic surface: 143.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02457237
NCID-ZINC05385242