PUBCHEM-ZINC05963160

MMsINC code: MMs03463491

• Type: Neutral
• Formula: C₁₅H₂₅N₃O₇
• SMILES: OC(=O)CC(NC(=O)C(NC(=O)C(N)CCC(O)=O)C(C)C)C(=O)C
• InChI: InChI=1/C15H25N3O7/c1-7(2)13(18-14(24)9(16)4-5-11(20)21)15(25)17-10(8(3)19)6-12(22)23/h7,9-10,13H,4-6,16H2,1-3H3,(H,17,25)(H,18,24)(H,20,21)(H,22,23)/t9-,10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=51.0414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.379 g/mol
• logS: -0.65379
• SlogP: -1.1322
• Reactive groups: 0

Topological Properties

• Globularity: 0.120193
• Sterimol/B1: 2.53156
• Sterimol/B2: 3.50101
• Sterimol/B3: 5.04508
• Sterimol/B4: 8.50786
• Sterimol/L: 16.23

Surface and Volume Properties

• Accessible surface: 624.425
• Positive charged surface: 400.016
• Negative charged surface: 224.409
• Volume: 329
• Hydrophobic surface: 276.639
• Hydrophilic surface: 347.786

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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