PUBCHEM-ZINC04340408

MMsINC code: MMs03114987

• 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)=261.587 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: 0.13603
• Sterimol/B1: 2.23525
• Sterimol/B2: 3.64865
• Sterimol/B3: 5.17588
• Sterimol/B4: 10.6895
• Sterimol/L: 17.7808

Surface and Volume Properties

• Accessible surface: 704.959
• Positive charged surface: 449.277
• Negative charged surface: 255.683
• Volume: 453.25
• Hydrophobic surface: 513.574
• Hydrophilic surface: 191.385

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