PUBCHEM-ZINC05138417

MMsINC code: MMs03210414

• Type: Neutral
• Formula: C₁₇H₂₉N₃O₆
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(CCC)CC(=O)NO)C(C)C
• InChI: InChI=1/C17H29N3O6/c1-4-6-11(9-13(21)19-26)16(23)20-8-5-7-12(20)15(22)18-14(10(2)3)17(24)25/h10-12,14,26H,4-9H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)/t11-,12+,14+/m1/s1

Potential Energy
Epot(MMFF94)=100.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.434 g/mol
• logS: -2.18666
• SlogP: 0.5146
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761597
• Sterimol/B1: 1.969
• Sterimol/B2: 2.32093
• Sterimol/B3: 4.60923
• Sterimol/B4: 9.5421
• Sterimol/L: 18.0442

Surface and Volume Properties

• Accessible surface: 630.954
• Positive charged surface: 446.813
• Negative charged surface: 184.141
• Volume: 349.375
• Hydrophobic surface: 347.814
• Hydrophilic surface: 283.14

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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