FDA-ZINC03830600

MMsINC code: MMs01726503

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)CO
• InChI: InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15+,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=147.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.82896
• SlogP: 1.9898
• Reactive groups: 1

Topological Properties

• Globularity: 0.135497
• Sterimol/B1: 2.12064
• Sterimol/B2: 3.45048
• Sterimol/B3: 5.4225
• Sterimol/B4: 5.99784
• Sterimol/L: 15.7397

Surface and Volume Properties

• Accessible surface: 533.977
• Positive charged surface: 352.942
• Negative charged surface: 181.035
• Volume: 339.75
• Hydrophobic surface: 342.294
• Hydrophilic surface: 191.683

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1