NCID-ZINC05706861

MMsINC code: MMs02487666

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₁₀
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CCC(N)C(O)=O)CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C15H23N3O10/c16-7(14(25)26)1-4-10(19)17-8(2-5-11(20)21)13(24)18-9(15(27)28)3-6-12(22)23/h7-9H,1-6,16H2,(H,17,19)(H,18,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=49.1762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.36 g/mol
• logS: 0.13853
• SlogP: -2.0377
• Reactive groups: 0

Topological Properties

• Globularity: 0.114374
• Sterimol/B1: 3.79829
• Sterimol/B2: 4.2304
• Sterimol/B3: 5.02492
• Sterimol/B4: 7.35503
• Sterimol/L: 18.1415

Surface and Volume Properties

• Accessible surface: 670.498
• Positive charged surface: 422.86
• Negative charged surface: 247.638
• Volume: 342.5
• Hydrophobic surface: 184.364
• Hydrophilic surface: 486.134

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0