MMsINC Database Search


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MMsINC code: MMs01520076

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCC(=O)N

InChI:

InChI=1/C8H7Cl2NO2/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9806 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -3.1824	SlogP: 1.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0101665	Sterimol/B1: 2.37309	Sterimol/B2: 2.37601	Sterimol/B3: 4.67028
Sterimol/B4: 5.51897	Sterimol/L: 12.1042

Surface and Volume Properties
Accessible surface: 393.002	Positive charged surface: 170.9	Negative charged surface: 222.102	Volume: 176.75
Hydrophobic surface: 276.587	Hydrophilic surface: 116.415

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.