MMsINC Database Search


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MMsINC code: MMs00046403

Type: Neutral
Formula: C₇H₆ClNO

SMILES:

Clc1ncc(cc1)C(=O)C

InChI:

InChI=1/C7H6ClNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9047 kcal/mol

Physical Properties
Molecular Weight: 155.584 g/mol	logS: -1.48456	SlogP: 1.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0199749	Sterimol/B1: 2.37444	Sterimol/B2: 2.37567	Sterimol/B3: 3.14346
Sterimol/B4: 3.97989	Sterimol/L: 11.1757

Surface and Volume Properties
Accessible surface: 319.173	Positive charged surface: 145.607	Negative charged surface: 173.566	Volume: 138.875
Hydrophobic surface: 256.841	Hydrophilic surface: 62.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.