MMsINC Database Search


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MMsINC code: MMs03424303

Type: Neutral
Formula: C₉H₉ClINO

SMILES:

Ic1ccccc1NC(=O)CCCl

InChI:

InChI=1/C9H9ClINO/c10-6-5-9(13)12-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.264 kcal/mol

Physical Properties
Molecular Weight: 309.534 g/mol	logS: -3.22569	SlogP: 2.8586	Reactive groups: 1

Topological Properties
Globularity: 0.0257448	Sterimol/B1: 2.54572	Sterimol/B2: 2.58297	Sterimol/B3: 2.92546
Sterimol/B4: 7.13573	Sterimol/L: 13.5569

Surface and Volume Properties
Accessible surface: 422.588	Positive charged surface: 175.158	Negative charged surface: 247.429	Volume: 204.25
Hydrophobic surface: 321.705	Hydrophilic surface: 100.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.