PUBCHEM-ZINC04214527

MMsINC code: MMs03101981

• Type: Neutral
• Formula: C₃₅H₄₂FNO₈
• SMILES: FC12C(C3CC4OC(OC4(C(=O)COC(=O)C(CNC(=O)c4ccccc4)C)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20-,24+,25+,26+,28-,32+,33+,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=224.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.718 g/mol
• logS: -6.7575
• SlogP: 4.4557
• Reactive groups: 1

Topological Properties

• Globularity: 0.0560533
• Sterimol/B1: 3.02098
• Sterimol/B2: 4.53036
• Sterimol/B3: 5.40581
• Sterimol/B4: 8.34263
• Sterimol/L: 25.0457

Surface and Volume Properties

• Accessible surface: 895.345
• Positive charged surface: 544.045
• Negative charged surface: 351.3
• Volume: 574.875
• Hydrophobic surface: 627.05
• Hydrophilic surface: 268.295

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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