PUBCHEM-ZINC06416988

MMsINC code: MMs03718045

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O(C(=O)C)C1C2C3(C(=O)C(C(C1)C3O)C)C(O)CC1C(CCCC12CO)(C)C
• InChI: InChI=1/C22H34O6/c1-11-13-8-14(28-12(2)24)17-21(10-23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(11)26)19(13)27/h11,13-17,19,23,25,27H,5-10H2,1-4H3/t11-,13+,14-,15-,16-,17+,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=190.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.40118
• SlogP: 1.6899
• Reactive groups: 0

Topological Properties

• Globularity: 0.40885
• Sterimol/B1: 4.12148
• Sterimol/B2: 4.14848
• Sterimol/B3: 5.27388
• Sterimol/B4: 7.16895
• Sterimol/L: 12.8572

Surface and Volume Properties

• Accessible surface: 543.815
• Positive charged surface: 405.816
• Negative charged surface: 137.999
• Volume: 373
• Hydrophobic surface: 364.331
• Hydrophilic surface: 179.484

Pharmacophoric Properties

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