NCID-ZINC05707381

MMsINC code: MMs02488239

• Type: Neutral
• Formula: C₂₀H₂₆O₆
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\CO)CC(O)(C1C2C(=CC1)C)C
• InChI: InChI=1/C20H26O6/c1-5-12(9-21)19(23)25-14-8-20(4,24)13-7-6-10(2)15(13)17-16(14)11(3)18(22)26-17/h5-6,13-17,21,24H,3,7-9H2,1-2,4H3/b12-5+/t13-,14+,15+,16-,17-,20-/m1/s1

Potential Energy
Epot(MMFF94)=108.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.422 g/mol
• logS: -2.62677
• SlogP: 1.6717
• Reactive groups: 0

Topological Properties

• Globularity: 0.102569
• Sterimol/B1: 3.15507
• Sterimol/B2: 4.68127
• Sterimol/B3: 4.68522
• Sterimol/B4: 6.25033
• Sterimol/L: 16.0893

Surface and Volume Properties

• Accessible surface: 586.105
• Positive charged surface: 361.086
• Negative charged surface: 225.019
• Volume: 346.375
• Hydrophobic surface: 342.978
• Hydrophilic surface: 243.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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