IBS-ZINC04090494

MMsINC code: MMs01880517

• 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)=51.4016 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: 0.0408602
• Sterimol/B1: 2.07582
• Sterimol/B2: 3.96576
• Sterimol/B3: 4.7599
• Sterimol/B4: 6.1571
• Sterimol/L: 17.682

Surface and Volume Properties

• Accessible surface: 613.863
• Positive charged surface: 438.765
• Negative charged surface: 175.099
• Volume: 325.25
• Hydrophobic surface: 353.532
• Hydrophilic surface: 260.331

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