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ENAMINE-ZINC04979952

 MMsINC code: MMs01571801
Type: Neutral
Formula: C17H18ClN3O4
SMILES:   Clc1cc(\C=C(/C(=O)NC2CCCCC2C)\C#N)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C17H18ClN3O4/c1-10-4-2-3-5-14(10)20-17(23)12(9-19)6-11-7-13(18)8-15(16(11)22)21(24)25/h6-8,10,14,22H,2-5H2,1H3,(H,20,23)/b12-6+/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.801 g/mol  logS: -5.25927  SlogP: 3.55568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754918  Sterimol/B1: 2.54064  Sterimol/B2: 3.89219  Sterimol/B3: 5.56742
  Sterimol/B4: 5.87003  Sterimol/L: 16.6696 
 
 Surface and Volume Properties
  Accessible surface: 580.277  Positive charged surface: 289.951  Negative charged surface: 290.326  Volume: 322.75
  Hydrophobic surface: 373.731  Hydrophilic surface: 206.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.