MMsINC Database Search


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MMsINC code: MMs01551073

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(cc2)C#N)(C)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-17(2,22-15-9-5-13(18)6-10-15)16(21)20-14-7-3-12(11-19)4-8-14/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.579 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.17133	SlogP: 4.00778	Reactive groups: 0

Topological Properties
Globularity: 0.0773351	Sterimol/B1: 2.03934	Sterimol/B2: 3.50763	Sterimol/B3: 4.61726
Sterimol/B4: 8.06805	Sterimol/L: 15.107

Surface and Volume Properties
Accessible surface: 549.372	Positive charged surface: 261.349	Negative charged surface: 288.022	Volume: 292.5
Hydrophobic surface: 407.122	Hydrophilic surface: 142.25

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.