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MMsINC code: MMs02521519

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO₂

SMILES:

ClC(Cl)=CCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H11Cl2NO2/c1-8(15)14-9-2-4-10(5-3-9)16-7-6-11(12)13/h2-6H,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4136 kcal/mol

Physical Properties
Molecular Weight: 260.12 g/mol	logS: -3.8026	SlogP: 3.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0202637	Sterimol/B1: 2.60793	Sterimol/B2: 3.29584	Sterimol/B3: 3.58124
Sterimol/B4: 4.14566	Sterimol/L: 16.8168

Surface and Volume Properties
Accessible surface: 474.127	Positive charged surface: 210.168	Negative charged surface: 263.96	Volume: 222.75
Hydrophobic surface: 389.259	Hydrophilic surface: 84.868

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.