MMsINC Database Search


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MMsINC code: MMs00708027

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃

SMILES:

Clc1cccc(F)c1CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H18ClFN2O3/c19-15-2-1-3-16(20)14(15)11-21-12-4-5-17(13(10-12)18(23)24)22-6-8-25-9-7-22/h1-5,10,21H,6-9,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.287 kcal/mol

Physical Properties
Molecular Weight: 364.804 g/mol	logS: -4.1668	SlogP: 3.8924	Reactive groups: 0

Topological Properties
Globularity: 0.0733766	Sterimol/B1: 3.58937	Sterimol/B2: 3.87588	Sterimol/B3: 4.73113
Sterimol/B4: 5.79437	Sterimol/L: 17.3056

Surface and Volume Properties
Accessible surface: 590.37	Positive charged surface: 362.785	Negative charged surface: 227.585	Volume: 322.125
Hydrophobic surface: 471.347	Hydrophilic surface: 119.023

Pharmacophoric Properties
Hydrogen bond donors: 3	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.