MMsINC Database Search


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MMsINC code: MMs01557512

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2)C)cc1C

InChI:

InChI=1/C16H16ClNO2/c1-11-10-14(8-9-15(11)17)20-12(2)16(19)18-13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7758 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.65366	SlogP: 4.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0519381	Sterimol/B1: 2.37321	Sterimol/B2: 2.56457	Sterimol/B3: 5.11571
Sterimol/B4: 5.81167	Sterimol/L: 17.3315

Surface and Volume Properties
Accessible surface: 534.68	Positive charged surface: 277.59	Negative charged surface: 257.09	Volume: 275.375
Hydrophobic surface: 472.214	Hydrophilic surface: 62.466

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.