MMsINC Database Search


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MMsINC code: MMs01632463

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1ccc(OCCCC(=O)NCc2ccc(OC)cc2)cc1C

InChI:

InChI=1/C19H22ClNO3/c1-14-12-17(9-10-18(14)20)24-11-3-4-19(22)21-13-15-5-7-16(23-2)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6891 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -4.40456	SlogP: 4.39882	Reactive groups: 0

Topological Properties
Globularity: 0.0236056	Sterimol/B1: 3.16086	Sterimol/B2: 3.56767	Sterimol/B3: 4.31694
Sterimol/B4: 5.17388	Sterimol/L: 22.1986

Surface and Volume Properties
Accessible surface: 660.019	Positive charged surface: 418.613	Negative charged surface: 241.407	Volume: 335.75
Hydrophobic surface: 591.732	Hydrophilic surface: 68.287

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.