MMsINC Database Search


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MMsINC code: MMs01525132

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)\C(=C\c1ccccc1OCC)\C#N

InChI:

InChI=1/C18H15ClN2O2/c1-2-23-17-10-6-3-7-13(17)11-14(12-20)18(22)21-16-9-5-4-8-15(16)19/h3-11H,2H2,1H3,(H,21,22)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6015 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.35953	SlogP: 4.28438	Reactive groups: 0

Topological Properties
Globularity: 0.0128724	Sterimol/B1: 2.05214	Sterimol/B2: 2.82124	Sterimol/B3: 2.8406
Sterimol/B4: 8.92296	Sterimol/L: 15.841

Surface and Volume Properties
Accessible surface: 584.645	Positive charged surface: 304.635	Negative charged surface: 280.01	Volume: 305.375
Hydrophobic surface: 476.268	Hydrophilic surface: 108.377

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.