PUBCHEM-ZINC05132567

MMsINC code: MMs03207524

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2=CC(=O)C1(C)C(O)C(OC(=O)\C(=C/C)\C)C1C(OC(=O)C1=C)CC2C
• InChI: InChI=1/C20H24O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6,8,10,13,15-17,22H,4,7H2,1-3,5H3/b9-6-/t10-,13-,15-,16-,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=457.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -3.29299
• SlogP: 1.6048
• Reactive groups: 1

Topological Properties

• Globularity: 0.407915
• Sterimol/B1: 3.55081
• Sterimol/B2: 5.28588
• Sterimol/B3: 5.93516
• Sterimol/B4: 6.03575
• Sterimol/L: 12.4986

Surface and Volume Properties

• Accessible surface: 512.04
• Positive charged surface: 306.246
• Negative charged surface: 205.794
• Volume: 331.625
• Hydrophobic surface: 312.992
• Hydrophilic surface: 199.048

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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