NCID-ZINC05846987

MMsINC code: MMs02506936

• Type: Neutral
• Formula: C₂₆H₂₉NO₅
• SMILES: O(C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C1C2C(C(C1)CCC2=O)(C)C
• InChI: InChI=1/C26H29NO5/c1-26(2)18-13-14-19(28)21(26)20(15-18)32-25(31)23(29)22(16-9-5-3-6-10-16)27-24(30)17-11-7-4-8-12-17/h3-12,18,20-23,29H,13-15H2,1-2H3,(H,27,30)/t18-,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=132.215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.52 g/mol
• logS: -5.48405
• SlogP: 3.5511
• Reactive groups: 0

Topological Properties

• Globularity: 0.105007
• Sterimol/B1: 3.71299
• Sterimol/B2: 4.69005
• Sterimol/B3: 5.83442
• Sterimol/B4: 5.98561
• Sterimol/L: 18.1266

Surface and Volume Properties

• Accessible surface: 694.304
• Positive charged surface: 404.029
• Negative charged surface: 290.275
• Volume: 420.125
• Hydrophobic surface: 549.578
• Hydrophilic surface: 144.726

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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