MMsINC Database Search


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MMsINC code: MMs00745298

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(cc1OCCOc1ccccc1OCC)C

InChI:

InChI=1/C17H19ClO3/c1-3-19-15-6-4-5-7-16(15)20-10-11-21-17-12-13(2)8-9-14(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)=86.4006 kcal/mol

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

Topological Properties
Globularity: 0.0728307	Sterimol/B1: 2.25763	Sterimol/B2: 3.09717	Sterimol/B3: 5.75487
Sterimol/B4: 8.72519	Sterimol/L: 16.1005

Surface and Volume Properties
Accessible surface: 590.615	Positive charged surface: 357.317	Negative charged surface: 233.299	Volume: 299.625
Hydrophobic surface: 557.077	Hydrophilic surface: 33.538

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.