MMsINC Database Search


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MMsINC code: MMs00622937

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2nccc(c2)C)(C)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-11-8-9-18-14(10-11)19-15(20)16(2,3)21-13-6-4-12(17)5-7-13/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.785 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.34744	SlogP: 3.83952	Reactive groups: 0

Topological Properties
Globularity: 0.0845826	Sterimol/B1: 2.7975	Sterimol/B2: 3.87624	Sterimol/B3: 5.42714
Sterimol/B4: 5.62818	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 544.947	Positive charged surface: 307.601	Negative charged surface: 237.345	Volume: 284.25
Hydrophobic surface: 473.347	Hydrophilic surface: 71.6

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.