NCID-ZINC05460730

MMsINC code: MMs02463784

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C19H25N3O8/c20-12(10-11-4-2-1-3-5-11)17(27)21-13(6-8-15(23)24)18(28)22-14(19(29)30)7-9-16(25)26/h1-5,12-14H,6-10,20H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t12-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=76.5637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.422 g/mol
• logS: -1.61131
• SlogP: -0.65983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855641
• Sterimol/B1: 2.80398
• Sterimol/B2: 4.42605
• Sterimol/B3: 5.54491
• Sterimol/B4: 8.2981
• Sterimol/L: 19.0753

Surface and Volume Properties

• Accessible surface: 702.781
• Positive charged surface: 413.928
• Negative charged surface: 288.853
• Volume: 378.375
• Hydrophobic surface: 315.46
• Hydrophilic surface: 387.321

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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