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ASINEX-ZINC03880210

 MMsINC code: MMs00291460
Type: Neutral
Formula: C14H17N3O5
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H17N3O5/c18-13(5-6-14(19)20)16-9-7-15(8-10-16)11-1-3-12(4-2-11)17(21)22/h1-4H,5-10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.306 g/mol  logS: -2.07762  SlogP: 1.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566599  Sterimol/B1: 2.72736  Sterimol/B2: 2.92306  Sterimol/B3: 4.26031
  Sterimol/B4: 5.38543  Sterimol/L: 17.8473 
 
 Surface and Volume Properties
  Accessible surface: 528.94  Positive charged surface: 315.255  Negative charged surface: 213.685  Volume: 271.875
  Hydrophobic surface: 304.966  Hydrophilic surface: 223.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00291461
ASINEX-ZINC03880210