MMsINC Database Search


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MMsINC code: MMs01752608

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C14H13ClN2O3/c1-19-11-3-5-12(6-4-11)20-9-14(18)17-13-7-2-10(15)8-16-13/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7565 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -3.26948	SlogP: 2.7611	Reactive groups: 0

Topological Properties
Globularity: 0.00485741	Sterimol/B1: 2.3626	Sterimol/B2: 2.52312	Sterimol/B3: 2.87503
Sterimol/B4: 5.45564	Sterimol/L: 19.3775

Surface and Volume Properties
Accessible surface: 539.098	Positive charged surface: 325.905	Negative charged surface: 213.192	Volume: 262
Hydrophobic surface: 455.766	Hydrophilic surface: 83.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.