ANALYTICONDISCOVERY-ZINC04221862

MMsINC code: MMs00030251

• Type: Neutral
• Formula: C₂₆H₃₁N₅O₆
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C26H31N5O6/c1-14-6-8-16(9-7-14)29-25(36)31-20-11-26(37,12-21(32)22(20)33)24(35)30-19(23(27)34)10-15-13-28-18-5-3-2-4-17(15)18/h2-9,13,19-22,28,32-33,37H,10-12H2,1H3,(H2,27,34)(H,30,35)(H2,29,31,36)/t19-,20+,21-,22-,26+/m1/s1

Potential Energy
Epot(MMFF94)=116.498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.563 g/mol
• logS: -4.41727
• SlogP: 0.42589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628027
• Sterimol/B1: 3.58452
• Sterimol/B2: 4.82405
• Sterimol/B3: 5.33796
• Sterimol/B4: 8.19548
• Sterimol/L: 20.3111

Surface and Volume Properties

• Accessible surface: 814.654
• Positive charged surface: 522.172
• Negative charged surface: 289.038
• Volume: 469.875
• Hydrophobic surface: 511.806
• Hydrophilic surface: 302.848

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0