NANOSIN-ZINC04258615

MMsINC code: MMs02205886

• Type: Neutral
• Formula: C₂₆H₃₁NO₈
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(OC(C(O)=O)C)C(NC(=O)C)C1OCCc1ccccc1
• InChI: InChI=1/C26H31NO8/c1-16(24(29)30)33-23-21(27-17(2)28)26(31-14-13-18-9-5-3-6-10-18)34-20-15-32-25(35-22(20)23)19-11-7-4-8-12-19/h3-12,16,20-23,25-26H,13-15H2,1-2H3,(H,27,28)(H,29,30)/t16-,20-,21-,22-,23+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=125.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.533 g/mol
• logS: -4.46313
• SlogP: 2.54327
• Reactive groups: 0

Topological Properties

• Globularity: 0.248984
• Sterimol/B1: 3.73972
• Sterimol/B2: 4.43132
• Sterimol/B3: 7.54235
• Sterimol/B4: 9.16788
• Sterimol/L: 17.6111

Surface and Volume Properties

• Accessible surface: 762.354
• Positive charged surface: 477.504
• Negative charged surface: 284.85
• Volume: 453.125
• Hydrophobic surface: 606.804
• Hydrophilic surface: 155.55

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0