MMsINC Database Search


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MMsINC code: MMs00078854

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2CC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-2-12-5-3-4-6-15(12)18-16(19)11-20-14-9-7-13(17)8-10-14/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5791 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.84167	SlogP: 3.91987	Reactive groups: 0

Topological Properties
Globularity: 0.021822	Sterimol/B1: 2.23172	Sterimol/B2: 2.5262	Sterimol/B3: 3.46162
Sterimol/B4: 7.4993	Sterimol/L: 17.2755

Surface and Volume Properties
Accessible surface: 540.751	Positive charged surface: 285.049	Negative charged surface: 255.702	Volume: 275.875
Hydrophobic surface: 478.944	Hydrophilic surface: 61.807

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.