FDA-ZINC03830673

MMsINC code: MMs01726600

• Type: Neutral
• Formula: C₂₇H₃₇FO₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)CCCC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C27H37FO6/c1-5-6-7-23(32)34-15-22(31)27(33)16(2)12-20-19-9-8-17-13-18(29)10-11-24(17,3)26(19,28)21(30)14-25(20,27)4/h10-11,13,16,19-21,30,33H,5-9,12,14-15H2,1-4H3/t16-,19-,20+,21+,24+,25+,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=206.332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.585 g/mol
• logS: -5.02941
• SlogP: 4.0567
• Reactive groups: 1

Topological Properties

• Globularity: 0.058606
• Sterimol/B1: 3.22641
• Sterimol/B2: 3.6454
• Sterimol/B3: 3.73368
• Sterimol/B4: 8.72498
• Sterimol/L: 21.3536

Surface and Volume Properties

• Accessible surface: 721.909
• Positive charged surface: 485.355
• Negative charged surface: 236.554
• Volume: 450.625
• Hydrophobic surface: 484.008
• Hydrophilic surface: 237.901

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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