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CHEMDIV-ZINC03908271

 MMsINC code: MMs00920080
Type: Neutral
Formula: C16H11ClN2O3
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C16H11ClN2O3/c17-11-4-1-3-10(7-11)15-9-14(19-22-15)16(21)18-12-5-2-6-13(20)8-12/h1-9,20H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.728 g/mol  logS: -4.92166  SlogP: 3.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129806  Sterimol/B1: 2.51178  Sterimol/B2: 3.03393  Sterimol/B3: 3.27221
  Sterimol/B4: 5.84731  Sterimol/L: 17.7708 
 
 Surface and Volume Properties
  Accessible surface: 534.005  Positive charged surface: 250.855  Negative charged surface: 283.151  Volume: 274.25
  Hydrophobic surface: 406.389  Hydrophilic surface: 127.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.