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PUBCHEM-ZINC05826781

 MMsINC code: MMs03403364
Type: Neutral
Formula: C16H15ClN2O3
SMILES:   Clc1ccc(OCC(=O)N\N=C(/C)\c2cc(O)ccc2)cc1
InChI:   InChI=1/C16H15ClN2O3/c1-11(12-3-2-4-14(20)9-12)18-19-16(21)10-22-15-7-5-13(17)6-8-15/h2-9,20H,10H2,1H3,(H,19,21)/b18-11-

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Potential Energy
Epot(MMFF94)=108.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.76 g/mol  logS: -4.29347  SlogP: 2.9648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227178  Sterimol/B1: 2.42182  Sterimol/B2: 2.99503  Sterimol/B3: 3.10079
  Sterimol/B4: 7.6955  Sterimol/L: 17.6355 
 
 Surface and Volume Properties
  Accessible surface: 574.64  Positive charged surface: 297.149  Negative charged surface: 277.492  Volume: 289.75
  Hydrophobic surface: 453.142  Hydrophilic surface: 121.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.