MMsINC Database Search


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MMsINC code: MMs00045336

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

ClCC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C8H9ClN2O/c1-6-2-3-10-7(4-6)11-8(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1673 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -1.87929	SlogP: 1.56732	Reactive groups: 1

Topological Properties
Globularity: 0.01909	Sterimol/B1: 2.36502	Sterimol/B2: 2.42865	Sterimol/B3: 2.52125
Sterimol/B4: 5.51335	Sterimol/L: 12.9728

Surface and Volume Properties
Accessible surface: 381.11	Positive charged surface: 225.582	Negative charged surface: 155.527	Volume: 167.375
Hydrophobic surface: 247.431	Hydrophilic surface: 133.679

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.