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NCID-ZINC05518385

 MMsINC code: MMs02469584
Type: Neutral
Formula: C16H26N4O9
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC=O)C(C)C)CO)CCC(O)=O
InChI:   InChI=1/C16H26N4O9/c1-8(2)13(18-7-22)15(27)17-5-11(23)19-10(6-21)14(26)20-9(16(28)29)3-4-12(24)25/h7-10,13,21H,3-6H2,1-2H3,(H,17,27)(H,18,22)(H,19,23)(H,20,26)(H,24,25)(H,28,29)/t9-,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=74.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.403 g/mol  logS: -0.78068  SlogP: -3.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320676  Sterimol/B1: 2.69084  Sterimol/B2: 3.10019  Sterimol/B3: 4.68149
  Sterimol/B4: 7.24538  Sterimol/L: 20.2792 
 
 Surface and Volume Properties
  Accessible surface: 699.691  Positive charged surface: 470.177  Negative charged surface: 229.514  Volume: 366.375
  Hydrophobic surface: 261.975  Hydrophilic surface: 437.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02469585
NCID-ZINC05518385