MICROSOURCE-ZINC03977778

MMsINC code: MMs02188353

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=191.343 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: 0.188267
• Sterimol/B1: 2.41546
• Sterimol/B2: 4.53552
• Sterimol/B3: 5.51788
• Sterimol/B4: 9.18526
• Sterimol/L: 17.4347

Surface and Volume Properties

• Accessible surface: 699.996
• Positive charged surface: 452.34
• Negative charged surface: 247.656
• Volume: 458.125
• Hydrophobic surface: 507.324
• Hydrophilic surface: 192.672

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