PUBCHEM-ZINC05226039

MMsINC code: MMs03225608

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₀
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(CCC(OCc1ccccc1)=O)C(OCc1ccccc1)=O)(C)C
• InChI: InChI=1/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)/t21-,23+,24-,25+,26+,29-/m0/s1

Potential Energy
Epot(MMFF94)=148.653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.634 g/mol
• logS: -6.66015
• SlogP: 3.6675
• Reactive groups: 1

Topological Properties

• Globularity: 0.162652
• Sterimol/B1: 3.13072
• Sterimol/B2: 6.05195
• Sterimol/B3: 7.69744
• Sterimol/B4: 11.112
• Sterimol/L: 19.4191

Surface and Volume Properties

• Accessible surface: 955.578
• Positive charged surface: 573.293
• Negative charged surface: 382.285
• Volume: 545.5
• Hydrophobic surface: 711.554
• Hydrophilic surface: 244.024

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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