PUBCHEM-ZINC05132489

MMsINC code: MMs03207444

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: O1C2\C=C(/CC(OC(=O)C)\C=C(\CC\C=C(\CC(O)C2C(=C)C1=O)/C)/C)\C
• InChI: InChI=1/C22H30O5/c1-13-7-6-8-14(2)11-19(24)21-16(4)22(25)27-20(21)12-15(3)10-18(9-13)26-17(5)23/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3/b13-9-,14-8-,15-12+/t18-,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=179.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.43492
• SlogP: 3.7897
• Reactive groups: 0

Topological Properties

• Globularity: 0.322668
• Sterimol/B1: 2.12643
• Sterimol/B2: 4.8008
• Sterimol/B3: 6.34393
• Sterimol/B4: 7.79805
• Sterimol/L: 13.787

Surface and Volume Properties

• Accessible surface: 578.622
• Positive charged surface: 354.996
• Negative charged surface: 223.626
• Volume: 375
• Hydrophobic surface: 405.826
• Hydrophilic surface: 172.796

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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