NCID-ZINC05665377

MMsINC code: MMs02485798

• Type: Neutral
• Formula: C₃₁H₃₈O₁₂
• SMILES: O1C2CC(O)C3(C(C(OC(=O)c4ccccc4)C4(O)CC(O)C(=C(C4(C)C)C(OC(=O)C)C3=O)C)C2(OC(=O)C)C1)CO
• InChI: InChI=1/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20+,21+,23-,24-,26-,29-,30+,31-/m0/s1

Potential Energy
Epot(MMFF94)=371.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.633 g/mol
• logS: -3.78559
• SlogP: 0.625
• Reactive groups: 0

Topological Properties

• Globularity: 0.246113
• Sterimol/B1: 1.969
• Sterimol/B2: 3.86027
• Sterimol/B3: 7.10852
• Sterimol/B4: 8.88226
• Sterimol/L: 17.3973

Surface and Volume Properties

• Accessible surface: 706.312
• Positive charged surface: 440.293
• Negative charged surface: 247.194
• Volume: 523.75
• Hydrophobic surface: 461.644
• Hydrophilic surface: 244.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0