NCID-ZINC04416516

MMsINC code: MMs02386315

• Type: Neutral
• Formula: C₃₁H₄₀O₉
• SMILES: O(C(=O)C)C1CC23C=CC4(C5CCC(C(=O)COC(=O)C)C5(CC=C4C2(CC1)C)C)C(C(OC)=O)C3C(OC)=O
• InChI: InChI=1/C31H40O9/c1-17(32)39-16-21(34)20-7-8-22-28(20,3)11-10-23-29(4)12-9-19(40-18(2)33)15-30(29)13-14-31(22,23)25(27(36)38-6)24(30)26(35)37-5/h10,13-14,19-20,22,24-25H,7-9,11-12,15-16H2,1-6H3/t19-,20+,22+,24+,25+,28+,29+,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=185.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.652 g/mol
• logS: -4.95039
• SlogP: 3.7377
• Reactive groups: 1

Topological Properties

• Globularity: 0.115938
• Sterimol/B1: 3.29381
• Sterimol/B2: 4.12717
• Sterimol/B3: 5.58849
• Sterimol/B4: 9.35269
• Sterimol/L: 21.1397

Surface and Volume Properties

• Accessible surface: 807.944
• Positive charged surface: 581.743
• Negative charged surface: 226.201
• Volume: 519.875
• Hydrophobic surface: 634.983
• Hydrophilic surface: 172.961

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0