MMsINC Database Search


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MMsINC code: MMs01461264

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C12H15ClN2O3/c1-8(2)5-15-11(16)7-18-12(17)9-3-4-10(13)14-6-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6573 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.45734	SlogP: 1.664	Reactive groups: 0

Topological Properties
Globularity: 0.020382	Sterimol/B1: 2.41703	Sterimol/B2: 2.98114	Sterimol/B3: 3.59631
Sterimol/B4: 4.74775	Sterimol/L: 18.0902

Surface and Volume Properties
Accessible surface: 518.171	Positive charged surface: 304.312	Negative charged surface: 213.86	Volume: 248.875
Hydrophobic surface: 368.359	Hydrophilic surface: 149.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.