MMsINC Database Search


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MMsINC code: MMs00516601

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2ccc(F)cc2)C1=O

InChI:

InChI=1/C23H17ClFNO3/c24-19-7-3-1-5-16(19)14-26-20-8-4-2-6-18(20)23(29,22(26)28)13-21(27)15-9-11-17(25)12-10-15/h1-12,29H,13-14H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.527 kcal/mol

Physical Properties
Molecular Weight: 409.844 g/mol	logS: -6.17918	SlogP: 5.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0658981	Sterimol/B1: 3.76279	Sterimol/B2: 3.9485	Sterimol/B3: 4.30536
Sterimol/B4: 7.52737	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 622.553	Positive charged surface: 309.925	Negative charged surface: 312.628	Volume: 361.875
Hydrophobic surface: 558.325	Hydrophilic surface: 64.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.