NCID-ZINC05846985

MMsINC code: MMs02506935

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=129.751 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: 0.102353
• Sterimol/B1: 2.4586
• Sterimol/B2: 3.05744
• Sterimol/B3: 5.81204
• Sterimol/B4: 8.77662
• Sterimol/L: 18.1125

Surface and Volume Properties

• Accessible surface: 696.671
• Positive charged surface: 404.885
• Negative charged surface: 291.786
• Volume: 420.875
• Hydrophobic surface: 551.945
• 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