BACHEM-ZINC04899700

MMsINC code: MMs00485219

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₇
• SMILES: O(C(C)(C)C)C(=O)NC(CCC(=O)NC(CCCCN)C(O)=O)C(O)=O
• InChI: InChI=1/C16H29N3O7/c1-16(2,3)26-15(25)19-11(14(23)24)7-8-12(20)18-10(13(21)22)6-4-5-9-17/h10-11H,4-9,17H2,1-3H3,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=35.5162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.422 g/mol
• logS: -1.36617
• SlogP: 0.4429
• Reactive groups: 0

Topological Properties

• Globularity: 0.118516
• Sterimol/B1: 4.24703
• Sterimol/B2: 4.74874
• Sterimol/B3: 5.5325
• Sterimol/B4: 5.80999
• Sterimol/L: 18.1035

Surface and Volume Properties

• Accessible surface: 695.31
• Positive charged surface: 489.292
• Negative charged surface: 206.018
• Volume: 354
• Hydrophobic surface: 329.5
• Hydrophilic surface: 365.81

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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