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CHEMDIV-ZINC06877090

 MMsINC code: MMs01052184
Type: Neutral
Formula: C21H17ClN2O5
SMILES:   Clc1c2c3N(CC(Oc3cc1)C)C=C(C(=O)Nc1ccccc1C(OC)=O)C2=O
InChI:   InChI=1/C21H17ClN2O5/c1-11-9-24-10-13(19(25)17-14(22)7-8-16(29-11)18(17)24)20(26)23-15-6-4-3-5-12(15)21(27)28-2/h3-8,10-11H,9H2,1-2H3,(H,23,26)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.829 g/mol  logS: -5.68708  SlogP: 3.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379292  Sterimol/B1: 2.63899  Sterimol/B2: 3.92746  Sterimol/B3: 4.20365
  Sterimol/B4: 7.49902  Sterimol/L: 16.846 
 
 Surface and Volume Properties
  Accessible surface: 632.967  Positive charged surface: 399.17  Negative charged surface: 233.797  Volume: 356.25
  Hydrophobic surface: 529.839  Hydrophilic surface: 103.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.