PUBCHEM-ZINC05962762

MMsINC code: MMs03463030

• Type: Neutral
• Formula: C₁₇H₃₁N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CCC(O)=O
• InChI: InChI=1/C17H31N3O6/c1-9(2)7-11(18)15(23)20-13(8-10(3)4)16(24)19-12(17(25)26)5-6-14(21)22/h9-13H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=79.4849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.45 g/mol
• logS: -2.82125
• SlogP: 0.3249
• Reactive groups: 0

Topological Properties

• Globularity: 0.155419
• Sterimol/B1: 2.21274
• Sterimol/B2: 4.23401
• Sterimol/B3: 6.22298
• Sterimol/B4: 9.6038
• Sterimol/L: 16.5628

Surface and Volume Properties

• Accessible surface: 671.915
• Positive charged surface: 454.079
• Negative charged surface: 217.836
• Volume: 360.625
• Hydrophobic surface: 317.228
• Hydrophilic surface: 354.687

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0