PUBCHEM-ZINC05166209

MMsINC code: MMs03218780

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1C2CCC(C)(C)C(CO)C2(C2C3(CC(CC2O)C(=C)C3=O)C1=O)COC(=O)C
• InChI: InChI=1/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3/t13-,14+,15-,16-,17-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=199.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -2.97205
• SlogP: 1.4022
• Reactive groups: 1

Topological Properties

• Globularity: 0.35222
• Sterimol/B1: 2.34666
• Sterimol/B2: 4.45626
• Sterimol/B3: 5.17485
• Sterimol/B4: 9.70587
• Sterimol/L: 13.3091

Surface and Volume Properties

• Accessible surface: 574.569
• Positive charged surface: 356.26
• Negative charged surface: 218.309
• Volume: 370.75
• Hydrophobic surface: 342.593
• Hydrophilic surface: 231.976

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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