MMsINC Database Search


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MMsINC code: MMs01625086

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)c2cc3c(cc2OC)cccc3)cc1

InChI:

InChI=1/C19H16ClNO2/c1-12-9-15(20)7-8-17(12)21-19(22)16-10-13-5-3-4-6-14(13)11-18(16)23-2/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.267 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.17789	SlogP: 5.06252	Reactive groups: 0

Topological Properties
Globularity: 0.0201195	Sterimol/B1: 2.1978	Sterimol/B2: 2.80016	Sterimol/B3: 3.52283
Sterimol/B4: 8.58356	Sterimol/L: 17.2625

Surface and Volume Properties
Accessible surface: 566.714	Positive charged surface: 305.805	Negative charged surface: 249.799	Volume: 306.125
Hydrophobic surface: 538.937	Hydrophilic surface: 27.777

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.