PUBCHEM-ZINC06446137

MMsINC code: MMs03737693

• Type: Neutral
• Formula: C₂₃H₂₁ClFNO₅
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(O)=O)C(=O)C=1O)c1ccccc1F
• InChI: InChI=1/C23H21ClFNO5/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)25)26(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,30H,1-2,5,8,13H2,(H,27,28)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=62.7239 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: 0.167254
• Sterimol/B1: 2.49348
• Sterimol/B2: 4.02253
• Sterimol/B3: 6.77065
• Sterimol/B4: 11.495
• Sterimol/L: 17.644

Surface and Volume Properties

• Accessible surface: 704.136
• Positive charged surface: 368.736
• Negative charged surface: 335.401
• Volume: 394.875
• Hydrophobic surface: 500.566
• Hydrophilic surface: 203.57

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