PUBCHEM-ZINC05735962

MMsINC code: MMs03365860

• Type: Neutral
• Formula: C₂₄H₃₁FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(C(=O)COC(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C24H31FO5/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-23(17,3)22(15)19(28)10-24(16,4)21(12)20(29)11-30-13(2)26/h5-6,8,12,15-16,18-19,21-22,28H,7,9-11H2,1-4H3/t12-,15-,16+,18+,19+,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=179.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.505 g/mol
• logS: -5.20443
• SlogP: 3.6274
• Reactive groups: 1

Topological Properties

• Globularity: 0.123881
• Sterimol/B1: 2.47329
• Sterimol/B2: 3.38397
• Sterimol/B3: 5.31726
• Sterimol/B4: 7.32228
• Sterimol/L: 17.9838

Surface and Volume Properties

• Accessible surface: 629.682
• Positive charged surface: 392.125
• Negative charged surface: 237.557
• Volume: 391.25
• Hydrophobic surface: 408.297
• Hydrophilic surface: 221.385

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1