MMsINC Database Search


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MMsINC code: MMs03486478

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NCCCOC

InChI:

InChI=1/C13H15Cl2NO2/c1-18-9-3-8-16-13(17)7-6-10-11(14)4-2-5-12(10)15/h2,4-7H,3,8-9H2,1H3,(H,16,17)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1819 kcal/mol

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

Topological Properties
Globularity: 0.06155	Sterimol/B1: 3.77527	Sterimol/B2: 4.12409	Sterimol/B3: 4.74197
Sterimol/B4: 5.49893	Sterimol/L: 15.5623

Surface and Volume Properties
Accessible surface: 521.201	Positive charged surface: 321.672	Negative charged surface: 199.529	Volume: 260
Hydrophobic surface: 481.837	Hydrophilic surface: 39.364

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.