MMsINC Database Search


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MMsINC code: MMs00627043

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C#N)C)ccc1

InChI:

InChI=1/C16H13ClN2O2/c1-11(21-14-7-4-6-13(17)9-14)16(20)19-15-8-3-2-5-12(15)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5518 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.84412	SlogP: 3.61768	Reactive groups: 0

Topological Properties
Globularity: 0.0350862	Sterimol/B1: 2.47662	Sterimol/B2: 3.84244	Sterimol/B3: 4.90451
Sterimol/B4: 5.92363	Sterimol/L: 16.1519

Surface and Volume Properties
Accessible surface: 539.455	Positive charged surface: 252.681	Negative charged surface: 286.774	Volume: 277.875
Hydrophobic surface: 411.077	Hydrophilic surface: 128.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.