PUBCHEM-ZINC05132476

MMsINC code: MMs03207431

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C2\C=C(/CC(OC(=O)C)\C=C(\CC\C=C(\CC(OC(=O)C)C2C(=C)C1=O)/C)/C)\C
• InChI: InChI=1/C24H32O6/c1-14-8-7-9-15(2)12-21(29-19(6)26)23-17(4)24(27)30-22(23)13-16(3)11-20(10-14)28-18(5)25/h9-10,13,20-23H,4,7-8,11-12H2,1-3,5-6H3/b14-10-,15-9-,16-13+/t20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=119.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -4.05299
• SlogP: 4.3605
• Reactive groups: 0

Topological Properties

• Globularity: 0.235226
• Sterimol/B1: 2.10857
• Sterimol/B2: 2.6606
• Sterimol/B3: 6.13386
• Sterimol/B4: 9.18626
• Sterimol/L: 15.5082

Surface and Volume Properties

• Accessible surface: 656.77
• Positive charged surface: 387.833
• Negative charged surface: 268.937
• Volume: 413.375
• Hydrophobic surface: 495.514
• Hydrophilic surface: 161.256

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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