MMsINC Database Search


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MMsINC code: MMs00582660

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NCc1onc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-23-13-8-6-12(7-9-13)17-10-14(24-21-17)11-20-18(22)15-4-2-3-5-16(15)19/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4471 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.27803	SlogP: 4.2	Reactive groups: 0

Topological Properties
Globularity: 0.0533483	Sterimol/B1: 2.73146	Sterimol/B2: 2.86319	Sterimol/B3: 4.75941
Sterimol/B4: 6.21905	Sterimol/L: 19.1552

Surface and Volume Properties
Accessible surface: 597.936	Positive charged surface: 323.105	Negative charged surface: 274.831	Volume: 307.875
Hydrophobic surface: 516.662	Hydrophilic surface: 81.274

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.