PUBCHEM-ZINC06446137

MMsINC code: MMs03737699

• Type: Ionized
• Formula: C₂₃H₂₀ClFNO₅-
• SMILES: Clc1ccc(cc1)C(=O)C1C(N(CCCCCC(=O)[O-])C(=O)C1=O)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/h3-4,6-7,9-12,19-20H,1-2,5,8,13H2,(H,27,28)/p-1/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=60.5477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.866 g/mol
• logS: -5.53373
• SlogP: 2.8364
• Reactive groups: 0

Topological Properties

• Globularity: 0.173471
• Sterimol/B1: 2.53186
• Sterimol/B2: 3.48544
• Sterimol/B3: 7.4988
• Sterimol/B4: 9.22473
• Sterimol/L: 18.2964

Surface and Volume Properties

• Accessible surface: 682.339
• Positive charged surface: 334.712
• Negative charged surface: 347.626
• Volume: 395.25
• Hydrophobic surface: 484.821
• Hydrophilic surface: 197.518

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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