MMsINC Database Search


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MMsINC code: MMs00396289

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCCCOC

InChI:

InChI=1/C13H15Cl2NO2/c1-18-8-2-7-16-13(17)6-4-10-3-5-11(14)9-12(10)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1041 kcal/mol

Physical Properties
Molecular Weight: 288.174 g/mol	logS: -3.84982	SlogP: 3.1593	Reactive groups: 0

Topological Properties
Globularity: 0.00865886	Sterimol/B1: 2.37536	Sterimol/B2: 2.3767	Sterimol/B3: 3.75132
Sterimol/B4: 5.34618	Sterimol/L: 19.3113

Surface and Volume Properties
Accessible surface: 543.235	Positive charged surface: 298.078	Negative charged surface: 245.157	Volume: 265.875
Hydrophobic surface: 480.337	Hydrophilic surface: 62.898

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.