PUBCHEM-ZINC05543128

MMsINC code: MMs03302666

• Type: Neutral
• Formula: C₃₆H₃₅F₂NO₆
• SMILES: FC12C(C3CC(C)C(C(=O)COC(=O)c4c5Nc6c(cccc6)C(=O)c5ccc4)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C36H35F2NO6/c1-18-13-23-24-15-26(37)25-14-19(40)11-12-35(25,3)36(24,38)29(42)16-34(23,2)30(18)28(41)17-45-33(44)22-9-6-8-21-31(22)39-27-10-5-4-7-20(27)32(21)43/h4-12,14,18,23-24,26,29-30,42H,13,15-17H2,1-3H3,(H,39,43)/t18-,23+,24+,26+,29+,30-,34+,35+,36+/m1/s1

Potential Energy
Epot(MMFF94)=249.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.673 g/mol
• logS: -8.63306
• SlogP: 6.7213
• Reactive groups: 1

Topological Properties

• Globularity: 0.0698534
• Sterimol/B1: 2.10179
• Sterimol/B2: 2.39851
• Sterimol/B3: 7.37274
• Sterimol/B4: 10.2391
• Sterimol/L: 22.1811

Surface and Volume Properties

• Accessible surface: 851.521
• Positive charged surface: 492.058
• Negative charged surface: 359.463
• Volume: 550.625
• Hydrophobic surface: 591.225
• Hydrophilic surface: 260.296

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0