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ENAMINE-ZINC05784963

 MMsINC code: MMs01638261
Type: Neutral
Formula: C18H15ClN2O3
SMILES:   Clc1ccc(OCC(=O)N\N=C(\C)/c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C18H15ClN2O3/c1-12(17-10-13-4-2-3-5-16(13)24-17)20-21-18(22)11-23-15-8-6-14(19)7-9-15/h2-10H,11H2,1H3,(H,21,22)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.782 g/mol  logS: -6.25367  SlogP: 4.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284232  Sterimol/B1: 2.00762  Sterimol/B2: 2.376  Sterimol/B3: 2.51201
  Sterimol/B4: 6.80585  Sterimol/L: 21.8644 
 
 Surface and Volume Properties
  Accessible surface: 613.971  Positive charged surface: 314.184  Negative charged surface: 293.965  Volume: 311
  Hydrophobic surface: 535.197  Hydrophilic surface: 78.774
 
 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.