MMsINC Database Search


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MMsINC code: MMs01385128

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCC

InChI:

InChI=1/C11H11Cl2NO/c1-2-14-11(15)6-4-8-3-5-9(12)10(13)7-8/h3-7H,2H2,1H3,(H,14,15)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4793 kcal/mol

Physical Properties
Molecular Weight: 244.121 g/mol	logS: -3.83262	SlogP: 3.1427	Reactive groups: 0

Topological Properties
Globularity: 0.00888846	Sterimol/B1: 2.37472	Sterimol/B2: 2.37598	Sterimol/B3: 4.48752
Sterimol/B4: 4.58069	Sterimol/L: 15.9385

Surface and Volume Properties
Accessible surface: 463.974	Positive charged surface: 212.892	Negative charged surface: 251.081	Volume: 218.875
Hydrophobic surface: 388.453	Hydrophilic surface: 75.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.