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PUBCHEM-ZINC05596565

 MMsINC code: MMs03318457
Type: Neutral
Formula: C16H20N2O5
SMILES:   O=C1N(CCCC)C(C(CC1)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H20N2O5/c1-2-3-10-17-14(19)9-8-13(16(20)21)15(17)11-4-6-12(7-5-11)18(22)23/h4-7,13,15H,2-3,8-10H2,1H3,(H,20,21)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.345 g/mol  logS: -3.2443  SlogP: 2.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228895  Sterimol/B1: 2.87269  Sterimol/B2: 4.84425  Sterimol/B3: 5.65073
  Sterimol/B4: 6.95717  Sterimol/L: 12.4633 
 
 Surface and Volume Properties
  Accessible surface: 539.281  Positive charged surface: 317.205  Negative charged surface: 222.076  Volume: 294.125
  Hydrophobic surface: 328.929  Hydrophilic surface: 210.352
 
 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


MMs03318458
PUBCHEM-ZINC05596565