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PUBCHEM-ZINC02009221

 MMsINC code: MMs02848155
Type: Ionized
Formula: C15H22N3O6+
SMILES:   Oc1c(cc(cc1[N+](=O)[O-])C(OC)=O)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C15H21N3O6/c1-4-17(5-2)7-6-16-14(20)11-8-10(15(21)24-3)9-12(13(11)19)18(22)23/h8-9,19H,4-7H2,1-3H3,(H,16,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.356 g/mol  logS: -2.86894  SlogP: -0.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468989  Sterimol/B1: 2.35832  Sterimol/B2: 2.75819  Sterimol/B3: 4.38439
  Sterimol/B4: 8.4443  Sterimol/L: 17.3266 
 
 Surface and Volume Properties
  Accessible surface: 613.961  Positive charged surface: 403.203  Negative charged surface: 210.757  Volume: 315.375
  Hydrophobic surface: 367.742  Hydrophilic surface: 246.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02848154
PUBCHEM-ZINC02009221