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CHEMBRIDGE-ZINC01142395

 MMsINC code: MMs00670342
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2cc(OC)c(OC)cc2)c(OC(=O)C)cc1
InChI:   InChI=1/C21H21ClN2O5/c1-12(25)24-18(14-5-7-20(27-3)21(9-14)28-4)11-17(23-24)16-10-15(22)6-8-19(16)29-13(2)26/h5-10,18H,11H2,1-4H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.95765  SlogP: 4.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180879  Sterimol/B1: 2.31826  Sterimol/B2: 4.27481  Sterimol/B3: 5.20353
  Sterimol/B4: 10.842  Sterimol/L: 15.0609 
 
 Surface and Volume Properties
  Accessible surface: 656.674  Positive charged surface: 407.851  Negative charged surface: 248.823  Volume: 378.75
  Hydrophobic surface: 568.661  Hydrophilic surface: 88.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.