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CHEMDIV-ZINC02025201

 MMsINC code: MMs00869817
Type: Neutral
Formula: C18H13ClN2O4
SMILES:   Clc1cc(NCCOC(=O)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C18H13ClN2O4/c1-9(22)24-7-6-20-13-8-12(19)16-15-14(13)17(23)10-4-2-3-5-11(10)18(15)25-21-16/h2-5,8,20H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.765 g/mol  logS: -5.64668  SlogP: 3.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402573  Sterimol/B1: 2.41726  Sterimol/B2: 3.17423  Sterimol/B3: 4.43143
  Sterimol/B4: 9.75106  Sterimol/L: 15.0628 
 
 Surface and Volume Properties
  Accessible surface: 568.699  Positive charged surface: 297.153  Negative charged surface: 265.957  Volume: 305.625
  Hydrophobic surface: 454.09  Hydrophilic surface: 114.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.