NCID-ZINC05808365

MMsINC code: MMs02498416

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=170.449 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: 0.111547
• Sterimol/B1: 2.24097
• Sterimol/B2: 5.38252
• Sterimol/B3: 5.54273
• Sterimol/B4: 8.134
• Sterimol/L: 20.3401

Surface and Volume Properties

• Accessible surface: 747.048
• Positive charged surface: 418.293
• Negative charged surface: 328.755
• Volume: 440.25
• Hydrophobic surface: 377.027
• Hydrophilic surface: 370.021

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