MMsINC Database Search


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MMsINC code: MMs02566284

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCOC

InChI:

InChI=1/C12H13Cl2NO2/c1-17-8-7-15-12(16)6-5-9-10(13)3-2-4-11(9)14/h2-6H,7-8H2,1H3,(H,15,16)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4058 kcal/mol

Physical Properties
Molecular Weight: 274.147 g/mol	logS: -3.64805	SlogP: 2.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0276991	Sterimol/B1: 2.65781	Sterimol/B2: 2.76821	Sterimol/B3: 3.43495
Sterimol/B4: 6.30189	Sterimol/L: 15.6791

Surface and Volume Properties
Accessible surface: 501.237	Positive charged surface: 289.944	Negative charged surface: 211.293	Volume: 244.625
Hydrophobic surface: 443.959	Hydrophilic surface: 57.278

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.