MMsINC Database Search


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MMsINC code: MMs01268895

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1CC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C16H15Cl2NO2/c1-21-12-5-2-4-11(8-12)10-19-16(20)9-13-14(17)6-3-7-15(13)18/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.897 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.87934	SlogP: 4.12727	Reactive groups: 0

Topological Properties
Globularity: 0.0333233	Sterimol/B1: 2.86064	Sterimol/B2: 3.41328	Sterimol/B3: 3.67402
Sterimol/B4: 6.01708	Sterimol/L: 17.321

Surface and Volume Properties
Accessible surface: 568.277	Positive charged surface: 304.459	Negative charged surface: 263.818	Volume: 291
Hydrophobic surface: 516.871	Hydrophilic surface: 51.406

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.