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PUBCHEM-ZINC00638711

 MMsINC code: MMs02717560
Type: Neutral
Formula: C21H18Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COC(=O)c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C21H18Cl2N2O4/c22-16-6-7-18(19(23)10-16)21(13-25-9-8-24-14-25)28-12-17(29-21)11-27-20(26)15-4-2-1-3-5-15/h1-10,14,17H,11-13H2/t17-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=99.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.291 g/mol  logS: -5.78574  SlogP: 4.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706036  Sterimol/B1: 3.10666  Sterimol/B2: 4.70875  Sterimol/B3: 5.47578
  Sterimol/B4: 8.00869  Sterimol/L: 16.6332 
 
 Surface and Volume Properties
  Accessible surface: 654.51  Positive charged surface: 344.864  Negative charged surface: 309.646  Volume: 378.625
  Hydrophobic surface: 583.699  Hydrophilic surface: 70.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.