ANALYTICONDISCOVERY-ZINC05396137

MMsINC code: MMs00035645

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4CCCC4)C3)C2=O)cc1
• InChI: InChI=1/C27H31N3O5/c1-34-19-8-9-20(24(15-19)35-2)17-7-10-22-21(13-17)27(33)30-12-11-18(14-23(30)26(32)29-22)28-25(31)16-5-3-4-6-16/h7-10,13,15-16,18,23H,3-6,11-12,14H2,1-2H3,(H,28,31)(H,29,32)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=134.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.561 g/mol
• logS: -6.36734
• SlogP: 3.6025
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585731
• Sterimol/B1: 2.28121
• Sterimol/B2: 4.29063
• Sterimol/B3: 4.73943
• Sterimol/B4: 8.01311
• Sterimol/L: 23.45

Surface and Volume Properties

• Accessible surface: 781.517
• Positive charged surface: 576.495
• Negative charged surface: 199.786
• Volume: 451.875
• Hydrophobic surface: 648.338
• Hydrophilic surface: 133.179

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0