PUBCHEM-ZINC05115983

MMsINC code: MMs03203781

• Type: Neutral
• Formula: C₂₄H₃₁FO₅
• SMILES: FC12C(C3CC(C)C(O)(/C(/O)=C/C(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C24H31FO5/c1-13-9-18-17-6-5-15-11-16(27)7-8-21(15,3)23(17,25)20(29)12-22(18,4)24(13,30)19(28)10-14(2)26/h7-8,10-11,13,17-18,20,28-30H,5-6,9,12H2,1-4H3/b19-10-/t13-,17-,18-,20-,21-,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=216.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.505 g/mol
• logS: -3.56893
• SlogP: 3.7851
• Reactive groups: 1

Topological Properties

• Globularity: 0.103008
• Sterimol/B1: 2.57512
• Sterimol/B2: 3.48811
• Sterimol/B3: 4.22778
• Sterimol/B4: 7.1192
• Sterimol/L: 17.9215

Surface and Volume Properties

• Accessible surface: 597.882
• Positive charged surface: 385.268
• Negative charged surface: 212.614
• Volume: 385.25
• Hydrophobic surface: 397.137
• Hydrophilic surface: 200.745

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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