NCID-ZINC05493224

MMsINC code: MMs02466653

• Type: Neutral
• Formula: C₃₁H₃₈O₁₂
• SMILES: O1C2C3(C(C4(C(C(=CC(=O)C4OC(=O)C)C)C2OC(=O)C=C(C)C)C)C(=O)C(OC(=O)C)C(C3CC1=O)C)COC(=O)C
• InChI: InChI=1/C31H38O12/c1-13(2)9-21(36)42-26-23-14(3)10-20(35)28(41-18(7)34)30(23,8)27-24(38)25(40-17(6)33)15(4)19-11-22(37)43-29(26)31(19,27)12-39-16(5)32/h9-10,15,19,23,25-29H,11-12H2,1-8H3/t15-,19+,23-,25-,26+,27+,28+,29+,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=230.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.633 g/mol
• logS: -5.00852
• SlogP: 2.2091
• Reactive groups: 1

Topological Properties

• Globularity: 0.154478
• Sterimol/B1: 2.42236
• Sterimol/B2: 3.08297
• Sterimol/B3: 6.35069
• Sterimol/B4: 9.37434
• Sterimol/L: 18.2442

Surface and Volume Properties

• Accessible surface: 762.579
• Positive charged surface: 438.356
• Negative charged surface: 324.223
• Volume: 538.75
• Hydrophobic surface: 563.398
• Hydrophilic surface: 199.181

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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