MMsINC Database Search


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MMsINC code: MMs00591286

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-11-7-13(17)5-6-15(11)21-10-16(20)19-14-4-2-3-12(8-14)9-18/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9911 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.67738	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0211445	Sterimol/B1: 2.56939	Sterimol/B2: 3.03506	Sterimol/B3: 3.76631
Sterimol/B4: 6.44029	Sterimol/L: 17.5367

Surface and Volume Properties
Accessible surface: 549.184	Positive charged surface: 277.413	Negative charged surface: 271.772	Volume: 278.25
Hydrophobic surface: 422.481	Hydrophilic surface: 126.703

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.