MMsINC Database Search


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MMsINC code: MMs00920062

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCCOC

InChI:

InChI=1/C13H13ClN2O3/c1-18-6-5-15-13(17)11-8-12(19-16-11)9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7039 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -3.60239	SlogP: 2.3712	Reactive groups: 0

Topological Properties
Globularity: 0.0128486	Sterimol/B1: 2.34736	Sterimol/B2: 2.48703	Sterimol/B3: 3.40162
Sterimol/B4: 5.80165	Sterimol/L: 17.3826

Surface and Volume Properties
Accessible surface: 525.542	Positive charged surface: 306.51	Negative charged surface: 219.032	Volume: 250.75
Hydrophobic surface: 435.623	Hydrophilic surface: 89.919

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.