MMsINC Database Search


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MMsINC code: MMs00745622

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1cc(ccc1OCCOc1ccc(OCC)cc1)C

InChI:

InChI=1/C17H19ClO3/c1-3-19-14-5-7-15(8-6-14)20-10-11-21-17-9-4-13(2)12-16(17)18/h4-9,12H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6711 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.86578	SlogP: 4.50492	Reactive groups: 0

Topological Properties
Globularity: 0.0262328	Sterimol/B1: 3.3591	Sterimol/B2: 3.74347	Sterimol/B3: 3.78123
Sterimol/B4: 4.20782	Sterimol/L: 19.9294

Surface and Volume Properties
Accessible surface: 600.041	Positive charged surface: 360.053	Negative charged surface: 239.989	Volume: 296.25
Hydrophobic surface: 563.78	Hydrophilic surface: 36.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.