MMsINC Database Search


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MMsINC code: MMs02183478

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

ClNC(OCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4358 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -2.48503	SlogP: 2.333	Reactive groups: 0

Topological Properties
Globularity: 0.0904122	Sterimol/B1: 2.77231	Sterimol/B2: 3.44478	Sterimol/B3: 3.61747
Sterimol/B4: 3.61804	Sterimol/L: 13.3808

Surface and Volume Properties
Accessible surface: 381.434	Positive charged surface: 175.888	Negative charged surface: 205.546	Volume: 164
Hydrophobic surface: 298.337	Hydrophilic surface: 83.097

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.