MMsINC Database Search


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MMsINC code: MMs01083324

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C14H17ClN2O3/c1-2-20-14(19)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2279 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.77876	SlogP: 2.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0762484	Sterimol/B1: 2.12866	Sterimol/B2: 3.65079	Sterimol/B3: 3.99809
Sterimol/B4: 6.84387	Sterimol/L: 14.8823

Surface and Volume Properties
Accessible surface: 520.722	Positive charged surface: 336.225	Negative charged surface: 184.497	Volume: 271.75
Hydrophobic surface: 438.096	Hydrophilic surface: 82.626

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.