MMsINC Database Search


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MMsINC code: MMs02664678

Type: Neutral
Formula: C₁₆H₁₅ClFNO₃

SMILES:

Clc1cccc(F)c1CC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C16H15ClFNO3/c1-21-10-6-7-15(22-2)14(8-10)19-16(20)9-11-12(17)4-3-5-13(11)18/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8818 kcal/mol

Physical Properties
Molecular Weight: 323.751 g/mol	logS: -4.54637	SlogP: 3.67747	Reactive groups: 0

Topological Properties
Globularity: 0.0658591	Sterimol/B1: 2.5636	Sterimol/B2: 3.69883	Sterimol/B3: 4.9225
Sterimol/B4: 9.35289	Sterimol/L: 14.1297

Surface and Volume Properties
Accessible surface: 547.693	Positive charged surface: 342.905	Negative charged surface: 204.788	Volume: 284.5
Hydrophobic surface: 500.028	Hydrophilic surface: 47.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.