ANALYTICONDISCOVERY-ZINC08299909

MMsINC code: MMs00041268

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₅
• SMILES: O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1CC(NC(=O)CC(CC(O)=O)(C)C)C2
• InChI: InChI=1/C27H31N3O5/c1-15-6-5-7-19(16(15)2)17-8-9-21-20(10-17)26(35)30-14-18(11-22(30)25(34)29-21)28-23(31)12-27(3,4)13-24(32)33/h5-10,18,22H,11-14H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=162.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.561 g/mol
• logS: -6.66524
• SlogP: 3.51284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302553
• Sterimol/B1: 2.70018
• Sterimol/B2: 3.51904
• Sterimol/B3: 4.45622
• Sterimol/B4: 7.75837
• Sterimol/L: 23.4805

Surface and Volume Properties

• Accessible surface: 765.758
• Positive charged surface: 489.147
• Negative charged surface: 274.548
• Volume: 452.5
• Hydrophobic surface: 531.019
• Hydrophilic surface: 234.739

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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