MMsINC Database Search


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MMsINC code: MMs00591794

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC1CCCC1

InChI:

InChI=1/C13H15Cl2NO2/c14-9-5-6-12(11(15)7-9)18-8-13(17)16-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6645 kcal/mol

Physical Properties
Molecular Weight: 288.174 g/mol	logS: -4.03233	SlogP: 3.431	Reactive groups: 0

Topological Properties
Globularity: 0.0367955	Sterimol/B1: 2.52255	Sterimol/B2: 2.93692	Sterimol/B3: 3.76456
Sterimol/B4: 6.37843	Sterimol/L: 16.9701

Surface and Volume Properties
Accessible surface: 513.366	Positive charged surface: 274.831	Negative charged surface: 238.534	Volume: 255.625
Hydrophobic surface: 467.436	Hydrophilic surface: 45.93

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.