PUBCHEM-ZINC05166588

MMsINC code: MMs03219028

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3OC(=O)C)(C)C
• InChI: InChI=1/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=165.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -3.02223
• SlogP: 0.9464
• Reactive groups: 1

Topological Properties

• Globularity: 0.222313
• Sterimol/B1: 2.36352
• Sterimol/B2: 3.82761
• Sterimol/B3: 3.93805
• Sterimol/B4: 10.2341
• Sterimol/L: 13.2729

Surface and Volume Properties

• Accessible surface: 570.968
• Positive charged surface: 385.337
• Negative charged surface: 185.631
• Volume: 369.625
• Hydrophobic surface: 349.26
• Hydrophilic surface: 221.708

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1