MMsINC Database Search


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MMsINC code: MMs01484668

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)COC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H12ClNO2/c18-14-8-5-12(6-9-14)11-21-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.291 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.01026	SlogP: 4.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0494573	Sterimol/B1: 3.38403	Sterimol/B2: 3.61703	Sterimol/B3: 3.62025
Sterimol/B4: 6.43328	Sterimol/L: 16.4029

Surface and Volume Properties
Accessible surface: 544.256	Positive charged surface: 255.101	Negative charged surface: 283.62	Volume: 274.25
Hydrophobic surface: 476.313	Hydrophilic surface: 67.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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.