MMsINC Database Search


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MMsINC code: MMs00732839

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OCC)C#N

InChI:

InChI=1/C16H14ClNO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1843 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.66597	SlogP: 4.45578	Reactive groups: 0

Topological Properties
Globularity: 0.0726902	Sterimol/B1: 2.14086	Sterimol/B2: 3.61543	Sterimol/B3: 3.62168
Sterimol/B4: 8.94996	Sterimol/L: 16.6498

Surface and Volume Properties
Accessible surface: 550.433	Positive charged surface: 291.342	Negative charged surface: 259.09	Volume: 273.75
Hydrophobic surface: 435.056	Hydrophilic surface: 115.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.