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PUBCHEM-ZINC04880001

 MMsINC code: MMs03181493
Type: Neutral
Formula: C16H20N4O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cnc([N+](=O)[O-])c1NC(=
O)C
InChI:   InChI=1/C16H20N4O10/c1-7(21)18-15-14(20(25)26)17-6-19(15)16-13(29-10(4)24)12(28-9(3)23)11(30-16)5-27-8(2)22/h6,11-13,16H,5H2,1-4H3,(H,18,21)/t11-,12+,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=122.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.354 g/mol  logS: -2.92411  SlogP: 0.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193432  Sterimol/B1: 2.41219  Sterimol/B2: 4.22863  Sterimol/B3: 6.64666
  Sterimol/B4: 7.90349  Sterimol/L: 15.0512 
 
 Surface and Volume Properties
  Accessible surface: 653.333  Positive charged surface: 364.962  Negative charged surface: 288.37  Volume: 355.25
  Hydrophobic surface: 399.517  Hydrophilic surface: 253.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.