NCID-ZINC05810248

MMsINC code: MMs02499912

• Type: Neutral
• Formula: C₂₈H₂₄FNO₈
• SMILES: Fc1cc(ccc1)C(=O)NC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C28H24FNO8/c1-34-21-7-14(8-22(35-2)26(21)31)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-28(33)24(18)23)30-27(32)13-4-3-5-15(29)6-13/h3-10,18,23-25,31H,11-12H2,1-2H3,(H,30,32)/t18-,23-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=167.71 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.497 g/mol
• logS: -5.50395
• SlogP: 3.7785
• Reactive groups: 0

Topological Properties

• Globularity: 0.121573
• Sterimol/B1: 2.18975
• Sterimol/B2: 4.48127
• Sterimol/B3: 6.76465
• Sterimol/B4: 8.25342
• Sterimol/L: 18.761

Surface and Volume Properties

• Accessible surface: 742.424
• Positive charged surface: 503.218
• Negative charged surface: 239.206
• Volume: 446.5
• Hydrophobic surface: 559.248
• Hydrophilic surface: 183.176

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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