IBS-ZINC02131963

MMsINC code: MMs01793147

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C)C(O)=O
• InChI: InChI=1/C20H19N3O6/c1-11(23-18(26)14-4-2-3-5-15(14)22-20(23)29)17(25)21-16(19(27)28)10-12-6-8-13(24)9-7-12/h2-9,11,16,24H,10H2,1H3,(H,21,25)(H,22,29)(H,27,28)/t11-,16-/m0/s1

Potential Energy
Epot(MMFF94)=71.2282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.387 g/mol
• logS: -3.79495
• SlogP: 1.58047
• Reactive groups: 0

Topological Properties

• Globularity: 0.109938
• Sterimol/B1: 2.25536
• Sterimol/B2: 4.45405
• Sterimol/B3: 6.08684
• Sterimol/B4: 7.78384
• Sterimol/L: 15.5114

Surface and Volume Properties

• Accessible surface: 635.849
• Positive charged surface: 365.624
• Negative charged surface: 270.225
• Volume: 350.5
• Hydrophobic surface: 384.417
• Hydrophilic surface: 251.432

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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