NCID-ZINC05179523

MMsINC code: MMs02445947

• Type: Neutral
• Formula: C₂₆H₃₄N₂O₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCC(NC(OCc1ccccc1)=O)C(OC)=O
• InChI: InChI=1/C26H34N2O13/c1-14(29)27-21-23(40-17(4)32)22(39-16(3)31)20(13-36-15(2)30)41-25(21)37-12-19(24(33)35-5)28-26(34)38-11-18-9-7-6-8-10-18/h6-10,19-23,25H,11-13H2,1-5H3,(H,27,29)(H,28,34)/t19-,20-,21-,22+,23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=95.6403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.559 g/mol
• logS: -3.75737
• SlogP: 0.3935
• Reactive groups: 0

Topological Properties

• Globularity: 0.238973
• Sterimol/B1: 2.63358
• Sterimol/B2: 4.59044
• Sterimol/B3: 6.86512
• Sterimol/B4: 12.3612
• Sterimol/L: 19.0555

Surface and Volume Properties

• Accessible surface: 929.894
• Positive charged surface: 599.343
• Negative charged surface: 330.552
• Volume: 518.625
• Hydrophobic surface: 713.135
• Hydrophilic surface: 216.759

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0