PUBCHEM-ZINC06412378

MMsINC code: MMs03715568

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₇
• SMILES: OC(=O)CCC(NC(=O)C(N)CCC(O)=O)C(=O)NC(C(CC)C)CO
• InChI: InChI=1/C16H29N3O7/c1-3-9(2)12(8-20)19-16(26)11(5-7-14(23)24)18-15(25)10(17)4-6-13(21)22/h9-12,20H,3-8,17H2,1-2H3,(H,18,25)(H,19,26)(H,21,22)(H,23,24)/t9-,10-,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=54.0506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.422 g/mol
• logS: -0.82953
• SlogP: -0.9487
• Reactive groups: 0

Topological Properties

• Globularity: 0.108466
• Sterimol/B1: 2.48428
• Sterimol/B2: 4.89994
• Sterimol/B3: 6.6921
• Sterimol/B4: 8.94351
• Sterimol/L: 16.3898

Surface and Volume Properties

• Accessible surface: 670.41
• Positive charged surface: 464.613
• Negative charged surface: 205.797
• Volume: 352.5
• Hydrophobic surface: 284.473
• Hydrophilic surface: 385.937

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0