MMsINC Database Search


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MMsINC code: MMs00589377

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H19ClN2O3/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)11-12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.275 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -2.84023	SlogP: 2.18317	Reactive groups: 0

Topological Properties
Globularity: 0.0563061	Sterimol/B1: 2.07895	Sterimol/B2: 3.62425	Sterimol/B3: 3.846
Sterimol/B4: 5.87374	Sterimol/L: 19.27

Surface and Volume Properties
Accessible surface: 565.183	Positive charged surface: 373.41	Negative charged surface: 191.774	Volume: 288.625
Hydrophobic surface: 482.916	Hydrophilic surface: 82.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.