PUBCHEM-ZINC06159054

MMsINC code: MMs03570161

• Type: Neutral
• Formula: C₂₁H₂₉FO₄
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14-,16+,17+,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=148.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.457 g/mol
• logS: -2.95954
• SlogP: 3.1771
• Reactive groups: 1

Topological Properties

• Globularity: 0.173712
• Sterimol/B1: 2.68581
• Sterimol/B2: 2.91648
• Sterimol/B3: 5.03031
• Sterimol/B4: 6.70191
• Sterimol/L: 14.5964

Surface and Volume Properties

• Accessible surface: 524.451
• Positive charged surface: 335.15
• Negative charged surface: 189.301
• Volume: 340.125
• Hydrophobic surface: 349.87
• Hydrophilic surface: 174.581

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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