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PUBCHEM-ZINC05816629

 MMsINC code: MMs03395725
Type: Neutral
Formula: C16H15ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C16H15ClN2O2/c1-12(13-7-3-2-4-8-13)18-19-16(20)11-21-15-10-6-5-9-14(15)17/h2-10H,11H2,1H3,(H,19,20)/b18-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.761 g/mol  logS: -4.65542  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023114  Sterimol/B1: 2.44551  Sterimol/B2: 2.74497  Sterimol/B3: 3.01606
  Sterimol/B4: 7.69308  Sterimol/L: 15.7492 
 
 Surface and Volume Properties
  Accessible surface: 556.892  Positive charged surface: 285.55  Negative charged surface: 271.342  Volume: 284.125
  Hydrophobic surface: 491.642  Hydrophilic surface: 65.25
 
 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.