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NCID-ZINC01716736

 MMsINC code: MMs02342303
Type: Ionized
Formula: C11H17N2O5+
SMILES:   Oc1ccc([N+](=O)[O-])cc1C[NH+](CCO)CCO
InChI:   InChI=1/C11H16N2O5/c14-5-3-12(4-6-15)8-9-7-10(13(17)18)1-2-11(9)16/h1-2,7,14-16H,3-6,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -1.25514  SlogP: -1.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283835  Sterimol/B1: 3.71382  Sterimol/B2: 4.39368  Sterimol/B3: 4.61063
  Sterimol/B4: 5.11273  Sterimol/L: 11.4748 
 
 Surface and Volume Properties
  Accessible surface: 459.686  Positive charged surface: 317.124  Negative charged surface: 142.562  Volume: 234
  Hydrophobic surface: 254.697  Hydrophilic surface: 204.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02342302
NCID-ZINC01716736