MMsINC Database Search


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MMsINC code: MMs02216768

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2O)cc1

InChI:

InChI=1/C13H11ClN2O2/c14-9-5-7-10(8-6-9)15-13(18)16-11-3-1-2-4-12(11)17/h1-8,17H,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1622 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.62439	SlogP: 3.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0432724	Sterimol/B1: 2.14799	Sterimol/B2: 2.50424	Sterimol/B3: 3.64096
Sterimol/B4: 5.67004	Sterimol/L: 15.5262

Surface and Volume Properties
Accessible surface: 475.725	Positive charged surface: 243.282	Negative charged surface: 232.443	Volume: 233.5
Hydrophobic surface: 374.997	Hydrophilic surface: 100.728

Pharmacophoric Properties
Hydrogen bond donors: 3	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.