NCID-ZINC05462404

MMsINC code: MMs02464223

• Type: Neutral
• Formula: C₁₅H₂₉N₃O₅
• SMILES: OC(C(N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C15H29N3O5/c1-7(2)6-10(15(22)23)17-14(21)12(8(3)4)18-13(20)11(16)9(5)19/h7-12,19H,6,16H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=104.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.413 g/mol
• logS: -2.03772
• SlogP: -0.5492
• Reactive groups: 0

Topological Properties

• Globularity: 0.074
• Sterimol/B1: 3.71918
• Sterimol/B2: 3.9467
• Sterimol/B3: 4.7097
• Sterimol/B4: 4.89959
• Sterimol/L: 17.3659

Surface and Volume Properties

• Accessible surface: 591.372
• Positive charged surface: 397.094
• Negative charged surface: 194.278
• Volume: 324.875
• Hydrophobic surface: 285.215
• Hydrophilic surface: 306.157

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