NCID-ZINC05542222

MMsINC code: MMs02472481

• Type: Neutral
• Formula: C₁₈H₂₀O₆
• SMILES: O1C23C4C(O)(CCC12C(=O)c1c(cccc1O)C3O)CCCC4O
• InChI: InChI=1/C18H20O6/c19-10-4-1-3-9-12(10)15(22)17-8-7-16(23)6-2-5-11(20)13(16)18(17,24-17)14(9)21/h1,3-4,11,13-14,19-21,23H,2,5-8H2/t11-,13+,14+,16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=115.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.352 g/mol
• logS: -2.51696
• SlogP: 0.9111
• Reactive groups: 1

Topological Properties

• Globularity: 0.245819
• Sterimol/B1: 2.77534
• Sterimol/B2: 2.90278
• Sterimol/B3: 5.42173
• Sterimol/B4: 6.34429
• Sterimol/L: 12.2459

Surface and Volume Properties

• Accessible surface: 490.163
• Positive charged surface: 322.294
• Negative charged surface: 167.869
• Volume: 292
• Hydrophobic surface: 303.654
• Hydrophilic surface: 186.509

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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