MMsINC Database Search


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MMsINC code: MMs02673803

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

Clc1cccc(NC(=O)N2CCOCC2)c1OC

InChI:

InChI=1/C12H15ClN2O3/c1-17-11-9(13)3-2-4-10(11)14-12(16)15-5-7-18-8-6-15/h2-4H,5-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5483 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.39835	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0480286	Sterimol/B1: 2.47148	Sterimol/B2: 2.68701	Sterimol/B3: 3.35187
Sterimol/B4: 7.40255	Sterimol/L: 13.9541

Surface and Volume Properties
Accessible surface: 470.356	Positive charged surface: 323.552	Negative charged surface: 146.804	Volume: 241.875
Hydrophobic surface: 420.613	Hydrophilic surface: 49.743

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.