MMsINC Database Search


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MMsINC code: MMs02135944

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3108 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -2.44811	SlogP: 1.2041	Reactive groups: 0

Topological Properties
Globularity: 0.00983715	Sterimol/B1: 2.37378	Sterimol/B2: 2.37631	Sterimol/B3: 2.54091
Sterimol/B4: 5.24822	Sterimol/L: 13.2853

Surface and Volume Properties
Accessible surface: 371.16	Positive charged surface: 186.914	Negative charged surface: 184.245	Volume: 159.625
Hydrophobic surface: 250.463	Hydrophilic surface: 120.697

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.