MMsINC Database Search


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MMsINC code: MMs02279882

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1cc(Cl)cc(NC(=O)C)c1O

InChI:

InChI=1/C8H7Cl2NO2/c1-4(12)11-7-3-5(9)2-6(10)8(7)13/h2-3,13H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4855 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.70096	SlogP: 2.6574	Reactive groups: 0

Topological Properties
Globularity: 0.0311122	Sterimol/B1: 2.38906	Sterimol/B2: 2.52952	Sterimol/B3: 4.25989
Sterimol/B4: 5.1424	Sterimol/L: 11.2966

Surface and Volume Properties
Accessible surface: 386.592	Positive charged surface: 164.764	Negative charged surface: 221.829	Volume: 175.375
Hydrophobic surface: 298.689	Hydrophilic surface: 87.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.