AURORAFEINCHEMIE-ZINC05347738

MMsINC code: MMs00474477

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₆
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCOC)C1=O)CCC(O)=O
• InChI: InChI=1/C19H21N3O6/c1-28-9-8-22-16(25)14-12(6-7-13(23)24)21-19(15(14)17(22)26)10-4-2-3-5-11(10)20-18(19)27/h2-5,12,14-15,21H,6-9H2,1H3,(H,20,27)(H,23,24)/t12-,14-,15+,19+/m1/s1

Potential Energy
Epot(MMFF94)=47.6994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.392 g/mol
• logS: -1.96301
• SlogP: 0.2297
• Reactive groups: 0

Topological Properties

• Globularity: 0.247454
• Sterimol/B1: 2.03894
• Sterimol/B2: 3.11975
• Sterimol/B3: 5.78604
• Sterimol/B4: 10.0075
• Sterimol/L: 14.021

Surface and Volume Properties

• Accessible surface: 594.107
• Positive charged surface: 409.913
• Negative charged surface: 184.194
• Volume: 343.75
• Hydrophobic surface: 393.529
• Hydrophilic surface: 200.578

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1