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ENAMINE-ZINC03525609

 MMsINC code: MMs01491451
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Cl\C(=C\c1ccccc1)\C=N/NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C16H13ClN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-16(21)13-6-8-15(20)9-7-13/h1-11,20H,(H,19,21)/b14-10+,18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -4.51285  SlogP: 3.4966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710235  Sterimol/B1: 2.27518  Sterimol/B2: 2.7563  Sterimol/B3: 5.04476
  Sterimol/B4: 5.97418  Sterimol/L: 16.415 
 
 Surface and Volume Properties
  Accessible surface: 528.896  Positive charged surface: 261.303  Negative charged surface: 267.593  Volume: 276.375
  Hydrophobic surface: 414.439  Hydrophilic surface: 114.457
 
 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


MMs01491452
ENAMINE-ZINC03525609