PUBCHEM-ZINC04097792

MMsINC code: MMs03090607

• Type: Neutral
• Formula: C₃₁H₃₈O₉
• SMILES: O1C23C1CC(C2(C)C(OC(=O)C)C(OC(=O)C)C(C1(C=CC(=O)C(C)(C)C1CC(OC)=O)C)C3=C)c1ccoc1
• InChI: InChI=1/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=369.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.636 g/mol
• logS: -4.9651
• SlogP: 4.3109
• Reactive groups: 1

Topological Properties

• Globularity: 0.243063
• Sterimol/B1: 1.969
• Sterimol/B2: 2.81546
• Sterimol/B3: 7.77185
• Sterimol/B4: 10.0382
• Sterimol/L: 17.9533

Surface and Volume Properties

• Accessible surface: 714.846
• Positive charged surface: 417.598
• Negative charged surface: 297.248
• Volume: 508.25
• Hydrophobic surface: 533.399
• Hydrophilic surface: 181.447

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