NCID-ZINC05493228

MMsINC code: MMs02466656

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=356.195 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: 0.142208
• Sterimol/B1: 2.44068
• Sterimol/B2: 3.00398
• Sterimol/B3: 6.6499
• Sterimol/B4: 9.57951
• Sterimol/L: 17.7318

Surface and Volume Properties

• Accessible surface: 756.92
• Positive charged surface: 440.467
• Negative charged surface: 316.453
• Volume: 529.5
• Hydrophobic surface: 563.087
• Hydrophilic surface: 193.833

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