MMsINC Database Search


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MMsINC code: MMs01282186

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(OCC2OCCC2)cc1

InChI:

InChI=1/C20H22ClNO3/c21-17-7-3-15(4-8-17)11-12-22-20(23)16-5-9-18(10-6-16)25-14-19-2-1-13-24-19/h3-10,19H,1-2,11-14H2,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9728 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.84007	SlogP: 3.87027	Reactive groups: 0

Topological Properties
Globularity: 0.0265256	Sterimol/B1: 2.43926	Sterimol/B2: 3.06759	Sterimol/B3: 4.8858
Sterimol/B4: 5.70249	Sterimol/L: 22.7964

Surface and Volume Properties
Accessible surface: 660.663	Positive charged surface: 395.602	Negative charged surface: 265.061	Volume: 345.625
Hydrophobic surface: 599.292	Hydrophilic surface: 61.371

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.