NCID-ZINC05706870

MMsINC code: MMs02487669

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₉
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H25N3O9/c20-12(5-7-15(24)25)17(28)22-14(9-10-1-3-11(23)4-2-10)18(29)21-13(19(30)31)6-8-16(26)27/h1-4,12-14,23H,5-9,20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=81.6829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.421 g/mol
• logS: -1.24936
• SlogP: -0.95423
• Reactive groups: 0

Topological Properties

• Globularity: 0.118327
• Sterimol/B1: 3.26778
• Sterimol/B2: 5.09945
• Sterimol/B3: 6.02008
• Sterimol/B4: 6.07664
• Sterimol/L: 18.075

Surface and Volume Properties

• Accessible surface: 690.302
• Positive charged surface: 433.598
• Negative charged surface: 256.705
• Volume: 385.125
• Hydrophobic surface: 261.796
• Hydrophilic surface: 428.506

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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