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NCID-ZINC01568633

 MMsINC code: MMs02229414
Type: Neutral
Formula: C15H27N3O7P+
SMILES:   P(OCC)(OCC)(=O)c1[nH]c[n+](c1N)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C15H26N3O7P/c1-5-21-26(20,22-6-2)13-12(16)18(8-17-13)14-11-10(9(7-19)23-14)24-15(3,4)25-11/h8-11,14,19H,5-7H2,1-4H3,(H2,16,20)/p+1/t9-,10-,11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=71.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.369 g/mol  logS: -2.02107  SlogP: -0.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140212  Sterimol/B1: 2.09218  Sterimol/B2: 3.48838  Sterimol/B3: 4.95036
  Sterimol/B4: 7.86598  Sterimol/L: 15.4899 
 
 Surface and Volume Properties
  Accessible surface: 648.68  Positive charged surface: 483.955  Negative charged surface: 164.725  Volume: 351.375
  Hydrophobic surface: 375.807  Hydrophilic surface: 272.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 3
  Chiral centers: 4
 
 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.