PUBCHEM-ZINC03871571

MMsINC code: MMs03080531

• Type: Neutral
• Formula: C₂₇H₃₈N₂O₉
• SMILES: O1C(C)C(NC(=O)c2cccc(NC=O)c2O)C(OC(C)C(OC(=O)CC(C)C)C(CCCCC)C1=O)=O
• InChI: InChI=1/C27H38N2O9/c1-6-7-8-10-19-24(38-21(31)13-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-11-9-12-20(23(18)32)28-14-30/h9,11-12,14-17,19,22,24,32H,6-8,10,13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17-,19+,22+,24+/m0/s1

Potential Energy
Epot(MMFF94)=145.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.606 g/mol
• logS: -6.67934
• SlogP: 3.0903
• Reactive groups: 1

Topological Properties

• Globularity: 0.121471
• Sterimol/B1: 2.55797
• Sterimol/B2: 3.69203
• Sterimol/B3: 6.70848
• Sterimol/B4: 12.8837
• Sterimol/L: 20.9194

Surface and Volume Properties

• Accessible surface: 858.385
• Positive charged surface: 583.208
• Negative charged surface: 275.176
• Volume: 505
• Hydrophobic surface: 555.974
• Hydrophilic surface: 302.411

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