MMsINC Database Search


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MMsINC code: MMs00066836

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

Clc1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C12H14ClNO3/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.317 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -2.52761	SlogP: 1.5776	Reactive groups: 0

Topological Properties
Globularity: 0.0336788	Sterimol/B1: 2.58126	Sterimol/B2: 2.87505	Sterimol/B3: 3.22075
Sterimol/B4: 5.56873	Sterimol/L: 15.6736

Surface and Volume Properties
Accessible surface: 467.189	Positive charged surface: 288.622	Negative charged surface: 178.567	Volume: 232.625
Hydrophobic surface: 412.59	Hydrophilic surface: 54.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.