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CHEMBRIDGE-ZINC05004067

 MMsINC code: MMs00824937
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1cc(OCC(=O)N\N=C/C(=C\c2ccccc2)/C)ccc1
InChI:   InChI=1/C18H17ClN2O2/c1-14(10-15-6-3-2-4-7-15)12-20-21-18(22)13-23-17-9-5-8-16(19)11-17/h2-12H,13H2,1H3,(H,21,22)/b14-10+,20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.87203  SlogP: 3.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131929  Sterimol/B1: 2.17967  Sterimol/B2: 3.21003  Sterimol/B3: 4.6754
  Sterimol/B4: 6.22653  Sterimol/L: 18.3035 
 
 Surface and Volume Properties
  Accessible surface: 598.992  Positive charged surface: 303.055  Negative charged surface: 295.937  Volume: 310.625
  Hydrophobic surface: 506.576  Hydrophilic surface: 92.416
 
 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.