MMsINC Database Search


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MMsINC code: MMs00746165

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

Clc1ccccc1OCCOc1ccccc1OC

InChI:

InChI=1/C15H15ClO3/c1-17-14-8-4-5-9-15(14)19-11-10-18-13-7-3-2-6-12(13)16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1798 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -4.06465	SlogP: 3.8064	Reactive groups: 0

Topological Properties
Globularity: 0.0580428	Sterimol/B1: 2.36985	Sterimol/B2: 2.48374	Sterimol/B3: 5.25541
Sterimol/B4: 7.1467	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 534.339	Positive charged surface: 323.467	Negative charged surface: 210.872	Volume: 262.125
Hydrophobic surface: 521.494	Hydrophilic surface: 12.845

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.