PUBCHEM-ZINC06460112

MMsINC code: MMs03748028

• Type: Neutral
• Formula: C₂₃H₂₁ClFNO₅
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(O)=O)C(=O)C=1O)c1ccc(F)cc1
• InChI: InChI=1/C23H21ClFNO5/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(25)12-8-14)26(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,30H,1-4,13H2,(H,27,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=71.1815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.874 g/mol
• logS: -5.37494
• SlogP: 4.7979
• Reactive groups: 1

Topological Properties

• Globularity: 0.107323
• Sterimol/B1: 4.11962
• Sterimol/B2: 4.37476
• Sterimol/B3: 4.9657
• Sterimol/B4: 7.04331
• Sterimol/L: 19.9844

Surface and Volume Properties

• Accessible surface: 691.957
• Positive charged surface: 362.487
• Negative charged surface: 329.47
• Volume: 397.125
• Hydrophobic surface: 487.068
• Hydrophilic surface: 204.889

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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