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PUBCHEM-ZINC05527837

 MMsINC code: MMs03298444
Type: Ionized
Formula: C22H42N2O4+2
SMILES:   O(C(C[NH+]1CCCCC1)C)C(=O)CCCCC(OC(C[NH+]1CCCCC1)C)=O
InChI:   InChI=1/C22H40N2O4/c1-19(17-23-13-7-3-8-14-23)27-21(25)11-5-6-12-22(26)28-20(2)18-24-15-9-4-10-16-24/h19-20H,3-18H2,1-2H3/p+2/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.588 g/mol  logS: -2.48398  SlogP: 0.5478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526584  Sterimol/B1: 2.17012  Sterimol/B2: 3.1535  Sterimol/B3: 4.7446
  Sterimol/B4: 8.94968  Sterimol/L: 17.733 
 
 Surface and Volume Properties
  Accessible surface: 782.817  Positive charged surface: 636.897  Negative charged surface: 145.919  Volume: 430.375
  Hydrophobic surface: 659.449  Hydrophilic surface: 123.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03298443
PUBCHEM-ZINC05527837