PUBCHEM-ZINC06365237

MMsINC code: MMs03689239

• Type: Ionized
• Formula: C₂₄H₂₇FNO₄-
• SMILES: Fc1ccc(cc1)-c1c2c(n(C(C)C)c1CCC(O)CC(O)CC(=O)[O-])cccc2
• InChI: InChI=1/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/p-1/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=45.6206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.481 g/mol
• logS: -5.26919
• SlogP: 3.30827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908455
• Sterimol/B1: 2.36662
• Sterimol/B2: 2.80292
• Sterimol/B3: 5.18898
• Sterimol/B4: 10.7827
• Sterimol/L: 18.1266

Surface and Volume Properties

• Accessible surface: 688.087
• Positive charged surface: 390.712
• Negative charged surface: 293.323
• Volume: 403
• Hydrophobic surface: 500.079
• Hydrophilic surface: 188.008

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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