MMsINC Database Search


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MMsINC code: MMs00604625

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C#C)cc1

InChI:

InChI=1/C16H12ClNO2/c1-2-12-4-3-5-14(10-12)18-16(19)11-20-15-8-6-13(17)7-9-15/h1,3-10H,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.696 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -5.05819	SlogP: 3.33881	Reactive groups: 0

Topological Properties
Globularity: 0.0155041	Sterimol/B1: 2.077	Sterimol/B2: 2.46697	Sterimol/B3: 3.25886
Sterimol/B4: 7.52894	Sterimol/L: 17.6262

Surface and Volume Properties
Accessible surface: 537.202	Positive charged surface: 243.298	Negative charged surface: 293.904	Volume: 268.75
Hydrophobic surface: 483.15	Hydrophilic surface: 54.052

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.