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PUBCHEM-ZINC05923901

 MMsINC code: MMs03445337
Type: Neutral
Formula: C17H28N2O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(CCC(C)C)(CC)C(=O)NC1=O
InChI:   InChI=1/C17H28N2O8/c1-4-17(6-5-8(2)3)14(24)18-16(26)19(15(17)25)13-12(23)11(22)10(21)9(7-20)27-13/h8-13,20-23H,4-7H2,1-3H3,(H,18,24,26)/t9-,10-,11+,12-,13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=51.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.417 g/mol  logS: -2.64541  SlogP: -1.3027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954664  Sterimol/B1: 2.48635  Sterimol/B2: 3.56337  Sterimol/B3: 4.45659
  Sterimol/B4: 9.93602  Sterimol/L: 15.1572 
 
 Surface and Volume Properties
  Accessible surface: 604.415  Positive charged surface: 419.392  Negative charged surface: 185.023  Volume: 348.875
  Hydrophobic surface: 292.787  Hydrophilic surface: 311.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03445338
PUBCHEM-ZINC05923901