PUBCHEM-ZINC05599465

MMsINC code: MMs03319493

• Type: Neutral
• Formula: C₂₂H₃₆O₇
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(CC)C
• InChI: InChI=1/C22H36O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h13,15-17,24,26-27H,8-11H2,1-7H3/t13-,15-,16-,17-,19+,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=189.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.523 g/mol
• logS: -3.37446
• SlogP: 1.7439
• Reactive groups: 0

Topological Properties

• Globularity: 0.192312
• Sterimol/B1: 3.22984
• Sterimol/B2: 4.55188
• Sterimol/B3: 4.88603
• Sterimol/B4: 7.03703
• Sterimol/L: 13.755

Surface and Volume Properties

• Accessible surface: 588.878
• Positive charged surface: 391.693
• Negative charged surface: 197.184
• Volume: 391.75
• Hydrophobic surface: 382.986
• Hydrophilic surface: 205.892

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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