PUBCHEM-ZINC05766750

MMsINC code: MMs03379768

• Type: Neutral
• Formula: C₂₀H₂₂O₇
• SMILES: O1C2C(C(=C)C1=O)C(O)C(OC(=O)C=C(C)C)C(=C1C2(O)C(=CC1=O)C)C
• InChI: InChI=1/C20H22O7/c1-8(2)6-13(22)26-17-11(5)15-12(21)7-9(3)20(15,25)18-14(16(17)23)10(4)19(24)27-18/h6-7,14,16-18,23,25H,4H2,1-3,5H3/t14-,16-,17-,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=112.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.389 g/mol
• logS: -3.25413
• SlogP: 0.9133
• Reactive groups: 1

Topological Properties

• Globularity: 0.127372
• Sterimol/B1: 2.63304
• Sterimol/B2: 3.31169
• Sterimol/B3: 5.70277
• Sterimol/B4: 8.17148
• Sterimol/L: 15.3934

Surface and Volume Properties

• Accessible surface: 595.755
• Positive charged surface: 349.161
• Negative charged surface: 246.593
• Volume: 341.75
• Hydrophobic surface: 388.31
• Hydrophilic surface: 207.445

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