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PUBCHEM-ZINC02036962

 MMsINC code: MMs02861587
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(C1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C12H14N2O5/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h6-8,11H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -4.48686  SlogP: 3.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070906  Sterimol/B1: 3.11501  Sterimol/B2: 3.45023  Sterimol/B3: 4.66724
  Sterimol/B4: 5.16924  Sterimol/L: 14.0562 
 
 Surface and Volume Properties
  Accessible surface: 467.707  Positive charged surface: 232.527  Negative charged surface: 235.18  Volume: 228.625
  Hydrophobic surface: 298.532  Hydrophilic surface: 169.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.