MICROSOURCE-ZINC03977776

MMsINC code: MMs02188351

• Type: Neutral
• Formula: C₂₈H₃₅FO₇
• SMILES: FC12C(C3CC4OC5(OC4(C(=O)COC(=O)C)C3(CC1O)C)CCCC5)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21+,23-,24+,25+,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=238.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.579 g/mol
• logS: -5.0422
• SlogP: 3.9437
• Reactive groups: 1

Topological Properties

• Globularity: 0.158308
• Sterimol/B1: 2.34181
• Sterimol/B2: 3.3605
• Sterimol/B3: 5.32138
• Sterimol/B4: 10.497
• Sterimol/L: 17.7455

Surface and Volume Properties

• Accessible surface: 698.846
• Positive charged surface: 450.805
• Negative charged surface: 248.041
• Volume: 455.625
• Hydrophobic surface: 515.284
• Hydrophilic surface: 183.562

Pharmacophoric Properties

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