MMsINC Database Search


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MMsINC code: MMs00615735

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3ccc(F)cc3)CC2=O)ccc1

InChI:

InChI=1/C16H12ClFN2O2/c17-10-2-1-3-13(8-10)20-15(21)9-14(16(20)22)19-12-6-4-11(18)5-7-12/h1-8,14,19H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2324 kcal/mol

Physical Properties
Molecular Weight: 318.735 g/mol	logS: -4.51912	SlogP: 3.2231	Reactive groups: 0

Topological Properties
Globularity: 0.119671	Sterimol/B1: 2.27384	Sterimol/B2: 3.1878	Sterimol/B3: 5.41694
Sterimol/B4: 6.17529	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 532.368	Positive charged surface: 240.502	Negative charged surface: 291.865	Volume: 275.125
Hydrophobic surface: 451.269	Hydrophilic surface: 81.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.