NCID-ZINC05807995

MMsINC code: MMs02498097

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₉
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C(=O)NC(OCc2ccccc2)=O)C(=O)NC1=O
• InChI: InChI=1/C18H19N3O9/c22-7-11-12(23)13(24)16(30-11)21-6-10(14(25)19-17(21)27)15(26)20-18(28)29-8-9-4-2-1-3-5-9/h1-6,11-13,16,22-24H,7-8H2,(H,19,25,27)(H,20,26,28)/t11-,12+,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=57.0123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.362 g/mol
• logS: -2.28584
• SlogP: -1.4195
• Reactive groups: 0

Topological Properties

• Globularity: 0.037532
• Sterimol/B1: 3.56829
• Sterimol/B2: 3.99292
• Sterimol/B3: 4.83891
• Sterimol/B4: 5.96935
• Sterimol/L: 19.8705

Surface and Volume Properties

• Accessible surface: 675.44
• Positive charged surface: 422.295
• Negative charged surface: 253.145
• Volume: 350
• Hydrophobic surface: 343.044
• Hydrophilic surface: 332.396

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1