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CHEMSTAR-ZINC04044501

 MMsINC code: MMs01089187
Type: Neutral
Formula: C17H26N4O6
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCC
InChI:   InChI=1/C17H26N4O6/c1-2-3-10-27-13-15(22)12-18-6-8-19(9-7-18)16-5-4-14(20(23)24)11-17(16)21(25)26/h4-5,11,15,22H,2-3,6-10,12-13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=177.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.417 g/mol  logS: -3.92378  SlogP: 1.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386327  Sterimol/B1: 3.25582  Sterimol/B2: 3.3283  Sterimol/B3: 4.29823
  Sterimol/B4: 5.54873  Sterimol/L: 22.5867 
 
 Surface and Volume Properties
  Accessible surface: 669.159  Positive charged surface: 430.545  Negative charged surface: 238.614  Volume: 350.125
  Hydrophobic surface: 440.501  Hydrophilic surface: 228.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01089188
CHEMSTAR-ZINC04044501