MMsINC Database Search


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MMsINC code: MMs00689643

Type: Neutral
Formula: C₁₃H₉ClINO₂

SMILES:

Ic1cc(C(=O)Nc2ccccc2O)c(Cl)cc1

InChI:

InChI=1/C13H9ClINO2/c14-10-6-5-8(15)7-9(10)13(18)16-11-3-1-2-4-12(11)17/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7476 kcal/mol

Physical Properties
Molecular Weight: 373.577 g/mol	logS: -4.71873	SlogP: 3.9025	Reactive groups: 0

Topological Properties
Globularity: 0.0233684	Sterimol/B1: 2.78498	Sterimol/B2: 3.23997	Sterimol/B3: 3.62966
Sterimol/B4: 6.77569	Sterimol/L: 14.2438

Surface and Volume Properties
Accessible surface: 487.902	Positive charged surface: 195.251	Negative charged surface: 292.651	Volume: 253.5
Hydrophobic surface: 418.483	Hydrophilic surface: 69.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.