MMsINC Database Search


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MMsINC code: MMs01618440

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C16H16ClNO2/c1-11(14-8-3-4-9-15(14)20-2)18-16(19)12-6-5-7-13(17)10-12/h3-11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0073 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.41079	SlogP: 3.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0621606	Sterimol/B1: 2.19856	Sterimol/B2: 2.83891	Sterimol/B3: 5.16722
Sterimol/B4: 6.46202	Sterimol/L: 14.9369

Surface and Volume Properties
Accessible surface: 529.22	Positive charged surface: 286.652	Negative charged surface: 242.568	Volume: 276.875
Hydrophobic surface: 473.858	Hydrophilic surface: 55.362

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.