PUBCHEM-ZINC05631638

MMsINC code: MMs03329490

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)CNC(=O)\C=C(/O)\C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H19N3O5/c1-10(21)6-15(22)19-9-16(23)20-14(17(24)25)7-11-8-18-13-5-3-2-4-12(11)13/h2-6,8,14,18,21H,7,9H2,1H3,(H,19,22)(H,20,23)(H,24,25)/b10-6-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=53.6455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.355 g/mol
• logS: -2.23805
• SlogP: 0.85777
• Reactive groups: 0

Topological Properties

• Globularity: 0.101874
• Sterimol/B1: 3.22047
• Sterimol/B2: 4.38112
• Sterimol/B3: 5.37235
• Sterimol/B4: 7.36253
• Sterimol/L: 16.967

Surface and Volume Properties

• Accessible surface: 610.885
• Positive charged surface: 359.626
• Negative charged surface: 247.344
• Volume: 317.125
• Hydrophobic surface: 367.932
• Hydrophilic surface: 242.953

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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