MMsINC Database Search


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MMsINC code: MMs00042576

Type: Neutral
Formula: C₉H₉Cl₂NO₂

SMILES:

Clc1cc(nc(Cl)c1C(OCC)=O)C

InChI:

InChI=1/C9H9Cl2NO2/c1-3-14-9(13)7-6(10)4-5(2)12-8(7)11/h4H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4573 kcal/mol

Physical Properties
Molecular Weight: 234.082 g/mol	logS: -2.92891	SlogP: 2.87352	Reactive groups: 0

Topological Properties
Globularity: 0.0662001	Sterimol/B1: 2.0893	Sterimol/B2: 4.71665	Sterimol/B3: 4.72511
Sterimol/B4: 4.80593	Sterimol/L: 13.3013

Surface and Volume Properties
Accessible surface: 428.868	Positive charged surface: 202.634	Negative charged surface: 226.234	Volume: 194.5
Hydrophobic surface: 354.042	Hydrophilic surface: 74.826

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.