MMsINC Database Search


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MMsINC code: MMs01674937

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1cc(C2CCCCC2)c(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C19H22ClNO3/c20-15-8-9-18(17(11-15)14-5-2-1-3-6-14)24-13-19(22)21-12-16-7-4-10-23-16/h4,7-11,14H,1-3,5-6,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3764 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -6.49612	SlogP: 4.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0514244	Sterimol/B1: 3.1498	Sterimol/B2: 4.1003	Sterimol/B3: 4.60908
Sterimol/B4: 7.03821	Sterimol/L: 17.4707

Surface and Volume Properties
Accessible surface: 629.762	Positive charged surface: 370.598	Negative charged surface: 259.164	Volume: 332.625
Hydrophobic surface: 556.614	Hydrophilic surface: 73.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.