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SIAL-ZINC04533850

MMsINC code: MMs03918914

Type: Neutral
Formula: C16H22N4O13
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O)CC(O)=O)CC
(O)=O
InChI:   InChI=1/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.367 g/mol  logS: 0.69351  SlogP: -4.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829976  Sterimol/B1: 3.909  Sterimol/B2: 4.52682  Sterimol/B3: 4.72199
  Sterimol/B4: 8.07023  Sterimol/L: 17.5381 
 
 Surface and Volume Properties
  Accessible surface: 719.702  Positive charged surface: 439.905  Negative charged surface: 279.797  Volume: 379.5
  Hydrophobic surface: 155.67  Hydrophilic surface: 564.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 14  Hydrogen bond acceptors: 14  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03918915
SIAL-ZINC04533850