PUBCHEM-ZINC04655280

MMsINC code: MMs03147627

• Type: Neutral
• Formula: C₂₁H₂₉FO₆
• SMILES: FC12C(C3CC(O)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=178.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.455 g/mol
• logS: -2.15092
• SlogP: 1.2644
• Reactive groups: 1

Topological Properties

• Globularity: 0.283546
• Sterimol/B1: 3.09934
• Sterimol/B2: 3.36643
• Sterimol/B3: 5.88014
• Sterimol/B4: 6.15352
• Sterimol/L: 14.1534

Surface and Volume Properties

• Accessible surface: 543.702
• Positive charged surface: 362.728
• Negative charged surface: 180.973
• Volume: 355.5
• Hydrophobic surface: 299.976
• Hydrophilic surface: 243.726

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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