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PUBCHEM-ZINC06482264

 MMsINC code: MMs03758611
Type: Ionized
Formula: C16H28N2O8+2
SMILES:   O(C(=O)C([NH+]1CC[NH+](CC1)C(CC(OC)=O)C(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C16H26N2O8/c1-23-13(19)9-11(15(21)25-3)17-5-7-18(8-6-17)12(16(22)26-4)10-14(20)24-2/h11-12H,5-10H2,1-4H3/p+2/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.406 g/mol  logS: -0.8829  SlogP: -4.0208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119477  Sterimol/B1: 3.14251  Sterimol/B2: 3.23143  Sterimol/B3: 4.99519
  Sterimol/B4: 8.47149  Sterimol/L: 15.8098 
 
 Surface and Volume Properties
  Accessible surface: 655.594  Positive charged surface: 560.446  Negative charged surface: 95.1481  Volume: 351.125
  Hydrophobic surface: 533.8  Hydrophilic surface: 121.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs03758610
PUBCHEM-ZINC06482264