PUBCHEM-ZINC04557165

MMsINC code: MMs03133808

• Type: Neutral
• Formula: C₂₆H₃₄N₂O₁₃
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(NC(=O)C)C(OC1CO)Oc1cc2OC(=O)C=C(c2cc1)C
• InChI: InChI=1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19+,20-,21+,22-,23-,24+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=188.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.559 g/mol
• logS: -2.986
• SlogP: -2.7006
• Reactive groups: 0

Topological Properties

• Globularity: 0.163773
• Sterimol/B1: 2.44376
• Sterimol/B2: 3.96223
• Sterimol/B3: 7.22415
• Sterimol/B4: 10.4787
• Sterimol/L: 18.9913

Surface and Volume Properties

• Accessible surface: 847.318
• Positive charged surface: 575.55
• Negative charged surface: 271.768
• Volume: 504.125
• Hydrophobic surface: 516.55
• Hydrophilic surface: 330.768

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0