PUBCHEM-ZINC06365235

MMsINC code: MMs03689235

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=38.462 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: 0.0946592
• Sterimol/B1: 2.36673
• Sterimol/B2: 2.65465
• Sterimol/B3: 5.04998
• Sterimol/B4: 10.9649
• Sterimol/L: 18.1437

Surface and Volume Properties

• Accessible surface: 690.501
• Positive charged surface: 400.407
• Negative charged surface: 285.88
• Volume: 399.75
• Hydrophobic surface: 518.084
• Hydrophilic surface: 172.417

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