AURORAFEINCHEMIE-ZINC06777901

MMsINC code: MMs00481116

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₇
• SMILES: o1cccc1CNC(=O)NC(=O)COC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C
• InChI: InChI=1/C19H21N3O7/c1-11(22-16(24)13-6-2-3-7-14(13)17(22)25)18(26)29-10-15(23)21-19(27)20-9-12-5-4-8-28-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3,(H2,20,21,23,27)/t11-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=30.8637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.391 g/mol
• logS: -2.78068
• SlogP: 0.7547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0291278
• Sterimol/B1: 2.16417
• Sterimol/B2: 2.38279
• Sterimol/B3: 4.96119
• Sterimol/B4: 6.7344
• Sterimol/L: 22.2863

Surface and Volume Properties

• Accessible surface: 682.898
• Positive charged surface: 413.376
• Negative charged surface: 269.522
• Volume: 356.125
• Hydrophobic surface: 426.106
• Hydrophilic surface: 256.792

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1