NCID-ZINC05519408

MMsINC code: MMs02470070

• Type: Neutral
• Formula: C₃₁H₄₀O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C(CC2OC(CC(=O)C2)CC(=O)CCc2ccc(O)cc2)C1C=C
• InChI: InChI=1/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21-,22-,23-,25-,26+,27+,28+,30-,31+/m0/s1

Potential Energy
Epot(MMFF94)=152.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.648 g/mol
• logS: -2.30968
• SlogP: 0.43887
• Reactive groups: 1

Topological Properties

• Globularity: 0.171545
• Sterimol/B1: 2.11565
• Sterimol/B2: 5.21826
• Sterimol/B3: 7.77855
• Sterimol/B4: 9.96409
• Sterimol/L: 21.707

Surface and Volume Properties

• Accessible surface: 941.018
• Positive charged surface: 679.446
• Negative charged surface: 261.572
• Volume: 565.375
• Hydrophobic surface: 622.437
• Hydrophilic surface: 318.581

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0