NCID-ZINC05808363

MMsINC code: MMs02498414

• Type: Neutral
• Formula: C₂₇H₂₄F₃NO₇
• SMILES: FC(F)(F)C(=O)NC1CC(OC(C)C1O)CC1c2c(CC=C1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C27H24F3NO7/c1-11-21(32)17(31-26(37)27(28,29)30)10-13(38-11)9-12-5-4-8-16-18(12)25(36)20-19(24(16)35)22(33)14-6-2-3-7-15(14)23(20)34/h2-7,11-13,17,21,32,35-36H,8-10H2,1H3,(H,31,37)/t11-,12+,13+,17-,21-/m1/s1

Potential Energy
Epot(MMFF94)=194.458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.483 g/mol
• logS: -5.83563
• SlogP: 3.46447
• Reactive groups: 0

Topological Properties

• Globularity: 0.179078
• Sterimol/B1: 2.49737
• Sterimol/B2: 4.35266
• Sterimol/B3: 6.54234
• Sterimol/B4: 9.69339
• Sterimol/L: 15.158

Surface and Volume Properties

• Accessible surface: 712.598
• Positive charged surface: 390.594
• Negative charged surface: 322.004
• Volume: 442.75
• Hydrophobic surface: 383.015
• Hydrophilic surface: 329.583

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0