MMsINC Database Search


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MMsINC code: MMs00668085

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C23H17ClFNO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-6-9-18(25)10-7-16)22(28)26(20)14-15-4-2-1-3-5-15/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)=95.0698 kcal/mol

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

Topological Properties
Globularity: 0.064792	Sterimol/B1: 3.24681	Sterimol/B2: 3.25502	Sterimol/B3: 4.46757
Sterimol/B4: 9.91247	Sterimol/L: 17.4972

Surface and Volume Properties
Accessible surface: 631.431	Positive charged surface: 294.278	Negative charged surface: 337.154	Volume: 362.25
Hydrophobic surface: 558.771	Hydrophilic surface: 72.66

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.