AURORAFEINCHEMIE-ZINC04026374

MMsINC code: MMs00461673

• Type: Neutral
• Formula: C₂₃H₂₉FO₆
• SMILES: FC12C(C3CC4OC(OC4(C(O)=O)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C23H29FO6/c1-19(2)29-17-10-15-14-6-5-12-9-13(25)7-8-20(12,3)22(14,24)16(26)11-21(15,4)23(17,30-19)18(27)28/h7-9,14-17,26H,5-6,10-11H2,1-4H3,(H,27,28)/t14-,15+,16+,17+,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=169.287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.477 g/mol
• logS: -3.98966
• SlogP: 3.3619
• Reactive groups: 1

Topological Properties

• Globularity: 0.194747
• Sterimol/B1: 3.08307
• Sterimol/B2: 4.11196
• Sterimol/B3: 5.19633
• Sterimol/B4: 5.55477
• Sterimol/L: 15.1286

Surface and Volume Properties

• Accessible surface: 581.135
• Positive charged surface: 368.107
• Negative charged surface: 213.028
• Volume: 377.125
• Hydrophobic surface: 341.271
• Hydrophilic surface: 239.864

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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