MMsINC Database Search


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MMsINC code: MMs00178214

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H13ClN2O2/c1-8(2)15-13(17)11-7-12(18-16-11)9-5-3-4-6-10(9)14/h3-8H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.258 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -4.11417	SlogP: 3.1332	Reactive groups: 0

Topological Properties
Globularity: 0.0444681	Sterimol/B1: 2.39104	Sterimol/B2: 3.77829	Sterimol/B3: 4.52834
Sterimol/B4: 4.70643	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 491.014	Positive charged surface: 255.079	Negative charged surface: 235.935	Volume: 243.125
Hydrophobic surface: 372.357	Hydrophilic surface: 118.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.