MMsINC Database Search


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MMsINC code: MMs02902344

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

ClCC(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C8H8ClNO2/c9-5-8(12)10-6-2-1-3-7(11)4-6/h1-4,11H,5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8146 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.9903	SlogP: 1.5695	Reactive groups: 1

Topological Properties
Globularity: 0.0345379	Sterimol/B1: 2.3682	Sterimol/B2: 2.54252	Sterimol/B3: 3.08159
Sterimol/B4: 5.25907	Sterimol/L: 12.0148

Surface and Volume Properties
Accessible surface: 369.382	Positive charged surface: 191.515	Negative charged surface: 177.867	Volume: 162.625
Hydrophobic surface: 202.894	Hydrophilic surface: 166.488

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.