NCID-ZINC05758459

MMsINC code: MMs02494715

• Type: Neutral
• Formula: C₁₅H₂₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)CC(C)C)CO
• InChI: InChI=1/C15H29N3O5/c1-5-9(4)12(16)14(21)17-10(6-8(2)3)13(20)18-11(7-19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10+,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=85.6027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.413 g/mol
• logS: -2.22573
• SlogP: -0.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952719
• Sterimol/B1: 2.43792
• Sterimol/B2: 2.87486
• Sterimol/B3: 4.13117
• Sterimol/B4: 9.24897
• Sterimol/L: 16.297

Surface and Volume Properties

• Accessible surface: 609.005
• Positive charged surface: 434.111
• Negative charged surface: 174.894
• Volume: 324.625
• Hydrophobic surface: 309.659
• Hydrophilic surface: 299.346

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1