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ENAMINE-ZINC03295382

 MMsINC code: MMs01355555
Type: Neutral
Formula: C18H15ClN2O2
SMILES:   Clc1cc(ccc1OCC)-c1nn(cc1C=O)-c1ccccc1
InChI:   InChI=1/C18H15ClN2O2/c1-2-23-17-9-8-13(10-16(17)19)18-14(12-22)11-21(20-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.783 g/mol  logS: -5.05196  SlogP: 4.4039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0143158  Sterimol/B1: 2.72137  Sterimol/B2: 3.50071  Sterimol/B3: 3.85639
  Sterimol/B4: 7.14806  Sterimol/L: 17.8012 
 
 Surface and Volume Properties
  Accessible surface: 575.064  Positive charged surface: 289.901  Negative charged surface: 285.163  Volume: 304.375
  Hydrophobic surface: 459.207  Hydrophilic surface: 115.857
 
 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.