MMsINC Database Search


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MMsINC code: MMs00617192

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₃

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NCc1occc1

InChI:

InChI=1/C16H12ClFN2O3/c1-9-13(16(21)19-8-10-4-3-7-22-10)15(20-23-9)14-11(17)5-2-6-12(14)18/h2-7H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.829 kcal/mol

Physical Properties
Molecular Weight: 334.734 g/mol	logS: -5.43467	SlogP: 4.23192	Reactive groups: 0

Topological Properties
Globularity: 0.173365	Sterimol/B1: 2.45513	Sterimol/B2: 4.1221	Sterimol/B3: 4.70564
Sterimol/B4: 9.42566	Sterimol/L: 12.9035

Surface and Volume Properties
Accessible surface: 556.507	Positive charged surface: 246.223	Negative charged surface: 310.284	Volume: 287.125
Hydrophobic surface: 488.49	Hydrophilic surface: 68.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.