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NCID-ZINC01656034

 MMsINC code: MMs02294551
Type: Neutral
Formula: C15H22N2O5
SMILES:   O(C)c1c([N+](=O)[O-])c(C)c([N+](=O)[O-])cc1C(CC)(CC)CC
InChI:   InChI=1/C15H22N2O5/c1-6-15(7-2,8-3)11-9-12(16(18)19)10(4)13(17(20)21)14(11)22-5/h9H,6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -6.42798  SlogP: 4.28782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275726  Sterimol/B1: 1.98132  Sterimol/B2: 3.13541  Sterimol/B3: 6.82878
  Sterimol/B4: 6.9468  Sterimol/L: 11.8743 
 
 Surface and Volume Properties
  Accessible surface: 494.062  Positive charged surface: 261.844  Negative charged surface: 232.217  Volume: 288.375
  Hydrophobic surface: 297.293  Hydrophilic surface: 196.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.