MMsINC Database Search


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MMsINC code: MMs00807493

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(cc2)C#N)C)cc1C

InChI:

InChI=1/C17H15ClN2O2/c1-11-9-15(7-8-16(11)18)22-12(2)17(21)20-14-5-3-13(10-19)4-6-14/h3-9,12H,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1942 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.00459	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0509684	Sterimol/B1: 2.14352	Sterimol/B2: 2.66309	Sterimol/B3: 4.66531
Sterimol/B4: 6.40081	Sterimol/L: 19.2106

Surface and Volume Properties
Accessible surface: 571.95	Positive charged surface: 285.117	Negative charged surface: 286.834	Volume: 293.25
Hydrophobic surface: 429.67	Hydrophilic surface: 142.28

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.