NCID-ZINC05086537

MMsINC code: MMs02439495

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\CO)CC1(OC1)C1C2C(=CC1)C
• InChI: InChI=1/C20H24O7/c1-10-3-4-13-15(10)17-16(11(2)18(23)27-17)14(7-20(13)9-25-20)26-19(24)12(8-22)5-6-21/h3,5,13-17,21-22H,2,4,6-9H2,1H3/b12-5+/t13-,14+,15+,16+,17+,20+/m0/s1

Potential Energy
Epot(MMFF94)=103.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.27023
• SlogP: 0.6621
• Reactive groups: 1

Topological Properties

• Globularity: 0.169737
• Sterimol/B1: 2.75471
• Sterimol/B2: 4.57459
• Sterimol/B3: 5.63535
• Sterimol/B4: 6.74589
• Sterimol/L: 16.1421

Surface and Volume Properties

• Accessible surface: 584.252
• Positive charged surface: 367.56
• Negative charged surface: 216.692
• Volume: 346.5
• Hydrophobic surface: 342.818
• Hydrophilic surface: 241.434

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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