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IFLAB-ZINC04337149

 MMsINC code: MMs02042936
Type: Neutral
Formula: C18H18ClN3O5
SMILES:   Clc1ccc(cc1)C(=O)N1CCOC1CNC(=O)C(=O)NCc1occc1
InChI:   InChI=1/C18H18ClN3O5/c19-13-5-3-12(4-6-13)18(25)22-7-9-27-15(22)11-21-17(24)16(23)20-10-14-2-1-8-26-14/h1-6,8,15H,7,9-11H2,(H,20,23)(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.811 g/mol  logS: -4.19613  SlogP: 1.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870468  Sterimol/B1: 3.55161  Sterimol/B2: 4.3663  Sterimol/B3: 5.06352
  Sterimol/B4: 6.68987  Sterimol/L: 18.1858 
 
 Surface and Volume Properties
  Accessible surface: 653.687  Positive charged surface: 350.327  Negative charged surface: 303.359  Volume: 342.25
  Hydrophobic surface: 504.794  Hydrophilic surface: 148.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.