MMsINC Database Search


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MMsINC code: MMs01508151

Type: Neutral
Formula: C₁₅H₁₃ClINO₂

SMILES:

Ic1cc(NC(=O)COc2ccc(Cl)cc2)ccc1C

InChI:

InChI=1/C15H13ClINO2/c1-10-2-5-12(8-14(10)17)18-15(19)9-20-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5283 kcal/mol

Physical Properties
Molecular Weight: 401.631 g/mol	logS: -5.31797	SlogP: 4.27052	Reactive groups: 0

Topological Properties
Globularity: 0.0134854	Sterimol/B1: 2.60821	Sterimol/B2: 3.15781	Sterimol/B3: 3.36266
Sterimol/B4: 5.40638	Sterimol/L: 18.5911

Surface and Volume Properties
Accessible surface: 563.007	Positive charged surface: 245.144	Negative charged surface: 317.863	Volume: 290.5
Hydrophobic surface: 507.784	Hydrophilic surface: 55.223

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.