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PUBCHEM-ZINC05790959

 MMsINC code: MMs03387091
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C(=O)C(\C(=N\CC(O)c1ccc([N+](=O)[O-])cc1)\C)CC=C)CC
InChI:   InChI=1/C17H22N2O5/c1-4-6-15(17(21)24-5-2)12(3)18-11-16(20)13-7-9-14(10-8-13)19(22)23/h4,7-10,15-16,20H,1,5-6,11H2,2-3H3/b18-12+/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -3.87652  SlogP: 2.94  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580118  Sterimol/B1: 2.18937  Sterimol/B2: 2.42544  Sterimol/B3: 5.21039
  Sterimol/B4: 7.39929  Sterimol/L: 18.4314 
 
 Surface and Volume Properties
  Accessible surface: 608.882  Positive charged surface: 348.578  Negative charged surface: 260.304  Volume: 322.25
  Hydrophobic surface: 405.57  Hydrophilic surface: 203.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03387092
PUBCHEM-ZINC05790959