MMsINC Database Search


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MMsINC code: MMs00589917

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C14H12ClNO2/c1-18-13-9-5-4-8-12(13)16-14(17)10-6-2-3-7-11(10)15/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0385 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.13954	SlogP: 3.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0188719	Sterimol/B1: 2.52513	Sterimol/B2: 2.62125	Sterimol/B3: 2.91358
Sterimol/B4: 7.40103	Sterimol/L: 13.8767

Surface and Volume Properties
Accessible surface: 474.667	Positive charged surface: 269.971	Negative charged surface: 204.696	Volume: 239.375
Hydrophobic surface: 443.935	Hydrophilic surface: 30.732

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.