MMsINC Database Search


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MMsINC code: MMs01557853

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)C(NC(=O)COc1ccccc1C#N)C

InChI:

InChI=1/C17H15ClN2O2/c1-12(13-6-4-7-15(18)9-13)20-17(21)11-22-16-8-3-2-5-14(16)10-19/h2-9,12H,11H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2781 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.78816	SlogP: 3.56338	Reactive groups: 0

Topological Properties
Globularity: 0.0466813	Sterimol/B1: 2.23702	Sterimol/B2: 3.58836	Sterimol/B3: 5.05938
Sterimol/B4: 7.178	Sterimol/L: 16.6319

Surface and Volume Properties
Accessible surface: 580.604	Positive charged surface: 289.47	Negative charged surface: 291.134	Volume: 296
Hydrophobic surface: 443.126	Hydrophilic surface: 137.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.