MMsINC Database Search


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MMsINC code: MMs00068282

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC)cc2c1nccc2

InChI:

InChI=1/C17H13ClN2O2/c1-22-12-9-11-5-4-8-19-16(11)15(10-12)20-17(21)13-6-2-3-7-14(13)18/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.653 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.72808	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0153223	Sterimol/B1: 2.36431	Sterimol/B2: 2.55154	Sterimol/B3: 3.42247
Sterimol/B4: 8.89149	Sterimol/L: 14.744

Surface and Volume Properties
Accessible surface: 531.545	Positive charged surface: 313.311	Negative charged surface: 212.539	Volume: 284.25
Hydrophobic surface: 480.663	Hydrophilic surface: 50.882

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.