PUBCHEM-ZINC05832316

MMsINC code: MMs03406135

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2\C=C(\C=C\C3OC3(CC(OC(=O)\C(=C/C)\CO)C2C(=C)C1=O)C)/CO
• InChI: InChI=1/C20H24O7/c1-4-13(10-22)19(24)26-15-8-20(3)16(27-20)6-5-12(9-21)7-14-17(15)11(2)18(23)25-14/h4-7,14-17,21-22H,2,8-10H2,1,3H3/b6-5+,12-7+,13-4-/t14-,15-,16+,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=187.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -3.23969
• SlogP: 0.9707
• Reactive groups: 1

Topological Properties

• Globularity: 0.499788
• Sterimol/B1: 2.54198
• Sterimol/B2: 4.78946
• Sterimol/B3: 6.5068
• Sterimol/B4: 7.44464
• Sterimol/L: 12.2278

Surface and Volume Properties

• Accessible surface: 570.021
• Positive charged surface: 346.691
• Negative charged surface: 223.33
• Volume: 346.75
• Hydrophobic surface: 302.6
• Hydrophilic surface: 267.421

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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