PUBCHEM-ZINC04097874

MMsINC code: MMs03090656

• Type: Neutral
• Formula: C₂₀H₂₄O₆
• SMILES: O1C23C(C(C)(C(O)CC2)C1=O)C(C=1C23CCC(C=1)C(=C)C2O)C(OC)=O
• InChI: InChI=1/C20H24O6/c1-9-10-4-6-19(15(9)22)11(8-10)13(16(23)25-3)14-18(2)12(21)5-7-20(14,19)26-17(18)24/h8,10,12-15,21-22H,1,4-7H2,2-3H3/t10-,12+,13-,14-,15+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=117.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.406 g/mol
• logS: -2.06634
• SlogP: 1.1155
• Reactive groups: 0

Topological Properties

• Globularity: 0.293391
• Sterimol/B1: 3.96101
• Sterimol/B2: 4.7301
• Sterimol/B3: 5.7438
• Sterimol/B4: 6.03524
• Sterimol/L: 12.2631

Surface and Volume Properties

• Accessible surface: 534.876
• Positive charged surface: 381.443
• Negative charged surface: 153.433
• Volume: 328
• Hydrophobic surface: 351.552
• Hydrophilic surface: 183.324

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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