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IBS-ZINC06758972

 MMsINC code: MMs01969068
Type: Neutral
Formula: C19H18ClN3O5
SMILES:   Clc1cc2N(CCC(=O)Nc3cc(NC(=O)C)ccc3OC)C(Oc2cc1)=O
InChI:   InChI=1/C19H18ClN3O5/c1-11(24)21-13-4-6-16(27-2)14(10-13)22-18(25)7-8-23-15-9-12(20)3-5-17(15)28-19(23)26/h3-6,9-10H,7-8H2,1-2H3,(H,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.822 g/mol  logS: -4.92884  SlogP: 3.6546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577425  Sterimol/B1: 2.03186  Sterimol/B2: 4.33472  Sterimol/B3: 5.56927
  Sterimol/B4: 10.4695  Sterimol/L: 18.0275 
 
 Surface and Volume Properties
  Accessible surface: 664.384  Positive charged surface: 395.018  Negative charged surface: 269.365  Volume: 350.5
  Hydrophobic surface: 501.679  Hydrophilic surface: 162.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.