MMsINC Database Search


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MMsINC code: MMs03024403

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(cnc1)C(OCC)=O

InChI:

InChI=1/C8H8ClNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3104 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.56997	SlogP: 1.9117	Reactive groups: 0

Topological Properties
Globularity: 0.0181077	Sterimol/B1: 2.37585	Sterimol/B2: 2.37642	Sterimol/B3: 3.07764
Sterimol/B4: 4.20954	Sterimol/L: 13.1477

Surface and Volume Properties
Accessible surface: 377.005	Positive charged surface: 228.311	Negative charged surface: 148.695	Volume: 165.25
Hydrophobic surface: 300.05	Hydrophilic surface: 76.955

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.