NCID-ZINC04212164

MMsINC code: MMs02383058

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₉
• SMILES: O1C(C)C(NC(=O)c2cccc(NC=O)c2O)C(OC(C)C(OC(=O)CC(C)C)C(CCCC)C1=O)=O
• InChI: InChI=1/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

Potential Energy
Epot(MMFF94)=230.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.579 g/mol
• logS: -6.16412
• SlogP: 2.7002
• Reactive groups: 1

Topological Properties

• Globularity: 0.232384
• Sterimol/B1: 2.30626
• Sterimol/B2: 2.9543
• Sterimol/B3: 8.19423
• Sterimol/B4: 11.2463
• Sterimol/L: 18.7518

Surface and Volume Properties

• Accessible surface: 796.731
• Positive charged surface: 541.647
• Negative charged surface: 255.084
• Volume: 480.5
• Hydrophobic surface: 492.904
• Hydrophilic surface: 303.827

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 2
• Oprea's lead like rule: 0