PUBCHEM-ZINC03876164

MMsINC code: MMs03083277

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C21H29FO4/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/h9,14-16,18,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=179.262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -3.461
• SlogP: 2.7588
• Reactive groups: 1

Topological Properties

• Globularity: 0.140419
• Sterimol/B1: 2.44538
• Sterimol/B2: 4.21546
• Sterimol/B3: 5.06982
• Sterimol/B4: 5.39666
• Sterimol/L: 15.4178

Surface and Volume Properties

• Accessible surface: 534.348
• Positive charged surface: 355.281
• Negative charged surface: 179.066
• Volume: 340.75
• Hydrophobic surface: 339.72
• Hydrophilic surface: 194.628

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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