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CHEMBLOCK-ZINC01427293

 MMsINC code: MMs00521734
Type: Neutral
Formula: C16H10ClNO3
SMILES:   Clc1cc(OCC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C16H10ClNO3/c1-2-20-11-7-10(17)14-13-12(11)15(19)8-5-3-4-6-9(8)16(13)21-18-14/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.713 g/mol  logS: -5.81228  SlogP: 4.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940248  Sterimol/B1: 2.37679  Sterimol/B2: 2.37768  Sterimol/B3: 2.48354
  Sterimol/B4: 8.30348  Sterimol/L: 14.4371 
 
 Surface and Volume Properties
  Accessible surface: 499.035  Positive charged surface: 251.219  Negative charged surface: 241.564  Volume: 257.5
  Hydrophobic surface: 404.38  Hydrophilic surface: 94.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.