IBS-ZINC03882067

MMsINC code: MMs01871628

• Type: Neutral
• Formula: C₂₄H₃₁FO₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18-,19+,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=176.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.504 g/mol
• logS: -3.7972
• SlogP: 2.8864
• Reactive groups: 1

Topological Properties

• Globularity: 0.142794
• Sterimol/B1: 2.36029
• Sterimol/B2: 3.3871
• Sterimol/B3: 5.19587
• Sterimol/B4: 7.73706
• Sterimol/L: 18.9159

Surface and Volume Properties

• Accessible surface: 629.48
• Positive charged surface: 396.107
• Negative charged surface: 233.373
• Volume: 397
• Hydrophobic surface: 411.85
• Hydrophilic surface: 217.63

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