MMsINC Database Search


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MMsINC code: MMs00740053

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccccc1OCCCCOc1ccccc1OC

InChI:

InChI=1/C17H19ClO3/c1-19-16-10-4-5-11-17(16)21-13-7-6-12-20-15-9-3-2-8-14(15)18/h2-5,8-11H,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8108 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.46819	SlogP: 4.5866	Reactive groups: 0

Topological Properties
Globularity: 0.00825745	Sterimol/B1: 2.37605	Sterimol/B2: 2.37772	Sterimol/B3: 2.54566
Sterimol/B4: 7.5433	Sterimol/L: 18.4902

Surface and Volume Properties
Accessible surface: 595.487	Positive charged surface: 369.014	Negative charged surface: 226.473	Volume: 299.625
Hydrophobic surface: 579.697	Hydrophilic surface: 15.79

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.