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ENAMINE-ZINC03386739

 MMsINC code: MMs01411102
Type: Neutral
Formula: C16H19ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCC1CCCCC1)=O
InChI:   InChI=1/C16H19ClN2O5/c17-12-6-7-13(14(8-12)19(22)23)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.79 g/mol  logS: -5.63807  SlogP: 3.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228682  Sterimol/B1: 2.54332  Sterimol/B2: 2.76629  Sterimol/B3: 3.5447
  Sterimol/B4: 6.77392  Sterimol/L: 19.7641 
 
 Surface and Volume Properties
  Accessible surface: 609.586  Positive charged surface: 341.879  Negative charged surface: 267.707  Volume: 313
  Hydrophobic surface: 462.77  Hydrophilic surface: 146.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.