NCID-ZINC05847653

MMsINC code: MMs02507076

• Type: Neutral
• Formula: C₃₀H₄₀O₁₂
• SMILES: O(C(=O)C)C1(CC2(OC(=O)C)C(C(OC(=O)C)C(=C)C(OC(=O)C)CC(=O)C(\C=C\C(C)C2=O)(C)C)C1OC(=O)C)C
• InChI: InChI=1/C30H40O12/c1-15-11-12-28(8,9)23(36)13-22(38-17(3)31)16(2)25(39-18(4)32)24-27(40-19(5)33)29(10,41-20(6)34)14-30(24,26(15)37)42-21(7)35/h11-12,15,22,24-25,27H,2,13-14H2,1,3-10H3/b12-11+/t15-,22+,24-,25+,27+,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=654.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.638 g/mol
• logS: -4.49659
• SlogP: 2.7417
• Reactive groups: 0

Topological Properties

• Globularity: 0.29973
• Sterimol/B1: 2.13384
• Sterimol/B2: 3.09171
• Sterimol/B3: 7.9108
• Sterimol/B4: 9.95035
• Sterimol/L: 16.1757

Surface and Volume Properties

• Accessible surface: 730.777
• Positive charged surface: 436.076
• Negative charged surface: 294.7
• Volume: 530.875
• Hydrophobic surface: 530.716
• Hydrophilic surface: 200.061

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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