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CHEMBRIDGE-ZINC04978008

 MMsINC code: MMs00816847
Type: Neutral
Formula: C15H19ClN2O4
SMILES:   Clc1ccc([N+](=O)[O-])cc1CN1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C15H19ClN2O4/c1-2-22-15(19)11-4-3-7-17(9-11)10-12-8-13(18(20)21)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.78 g/mol  logS: -3.82509  SlogP: 3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657658  Sterimol/B1: 2.75632  Sterimol/B2: 4.21321  Sterimol/B3: 4.4054
  Sterimol/B4: 4.82229  Sterimol/L: 18.1699 
 
 Surface and Volume Properties
  Accessible surface: 556.733  Positive charged surface: 323.802  Negative charged surface: 232.932  Volume: 294
  Hydrophobic surface: 414.762  Hydrophilic surface: 141.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00816848
CHEMBRIDGE-ZINC04978008