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NCID-ZINC04778064

 MMsINC code: MMs02405262
Type: Neutral
Formula: C16H31N3O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C
InChI:   InChI=1/C16H31N3O4/c1-8(2)11(17)14(20)18-12(9(3)4)15(21)19-13(10(5)6)16(22)23-7/h8-13H,17H2,1-7H3,(H,18,20)(H,19,21)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=105.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.441 g/mol  logS: -2.22746  SlogP: 0.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100584  Sterimol/B1: 2.52528  Sterimol/B2: 3.58742  Sterimol/B3: 5.86951
  Sterimol/B4: 5.88484  Sterimol/L: 16.8824 
 
 Surface and Volume Properties
  Accessible surface: 587.792  Positive charged surface: 424.407  Negative charged surface: 163.384  Volume: 336.125
  Hydrophobic surface: 356.24  Hydrophilic surface: 231.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02405263
NCID-ZINC04778064