MMsINC Database Search


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MMsINC code: MMs00627121

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2cc(ccc2)C#N)C)ccc1

InChI:

InChI=1/C16H13ClN2O2/c1-11(21-15-7-3-5-13(17)9-15)16(20)19-14-6-2-4-12(8-14)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8717 kcal/mol

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

Topological Properties
Globularity: 0.0606007	Sterimol/B1: 2.20663	Sterimol/B2: 2.94034	Sterimol/B3: 5.05369
Sterimol/B4: 6.19172	Sterimol/L: 16.2523

Surface and Volume Properties
Accessible surface: 543.468	Positive charged surface: 260.207	Negative charged surface: 283.261	Volume: 277.75
Hydrophobic surface: 403.31	Hydrophilic surface: 140.158

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.