IBS-ZINC04084632

MMsINC code: MMs01879275

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)C
• InChI: InChI=1/C16H29N3O4/c1-9(2)13(17)15(21)18-8-11-4-6-12(7-5-11)14(20)19-10(3)16(22)23/h9-13H,4-8,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=55.805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.425 g/mol
• logS: -1.46957
• SlogP: 0.4816
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506396
• Sterimol/B1: 2.48536
• Sterimol/B2: 4.0643
• Sterimol/B3: 5.3168
• Sterimol/B4: 5.58642
• Sterimol/L: 18.1405

Surface and Volume Properties

• Accessible surface: 609.614
• Positive charged surface: 429.019
• Negative charged surface: 180.595
• Volume: 325.875
• Hydrophobic surface: 349.419
• Hydrophilic surface: 260.195

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1