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ENAMINE-ZINC05118562

 MMsINC code: MMs01588588
Type: Neutral
Formula: C17H17ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C17H17ClN2O4/c1-4-7-19-11(2)8-14(12(19)3)16(21)10-24-17-6-5-13(20(22)23)9-15(17)18/h4-6,8-9H,1,7,10H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.786 g/mol  logS: -4.51927  SlogP: 4.38064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233062  Sterimol/B1: 2.21053  Sterimol/B2: 2.7261  Sterimol/B3: 3.94225
  Sterimol/B4: 8.19072  Sterimol/L: 18.661 
 
 Surface and Volume Properties
  Accessible surface: 595.111  Positive charged surface: 276.118  Negative charged surface: 318.993  Volume: 314.375
  Hydrophobic surface: 419.891  Hydrophilic surface: 175.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.