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CHEMDIV-ZINC02465575

 MMsINC code: MMs00878115
Type: Neutral
Formula: C18H13ClN2O4
SMILES:   Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H13ClN2O4/c19-13-4-1-11(2-5-13)9-20-18(22)14-8-16(25-21-14)12-3-6-15-17(7-12)24-10-23-15/h1-8H,9-10H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.765 g/mol  logS: -5.18275  SlogP: 3.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269453  Sterimol/B1: 2.43302  Sterimol/B2: 4.44248  Sterimol/B3: 4.47704
  Sterimol/B4: 4.86368  Sterimol/L: 20.4902 
 
 Surface and Volume Properties
  Accessible surface: 602.861  Positive charged surface: 309.471  Negative charged surface: 293.389  Volume: 309.25
  Hydrophobic surface: 459.116  Hydrophilic surface: 143.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.