MMsINC Database Search


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MMsINC code: MMs00747172

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1c(OCCCOc2ccccc2OCC)cccc1Cl

InChI:

InChI=1/C17H18Cl2O3/c1-2-20-14-8-3-4-9-15(14)21-11-6-12-22-16-10-5-7-13(18)17(16)19/h3-5,7-10H,2,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6593 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.32792	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.00917032	Sterimol/B1: 2.28114	Sterimol/B2: 2.37779	Sterimol/B3: 2.38018
Sterimol/B4: 8.59881	Sterimol/L: 18.1786

Surface and Volume Properties
Accessible surface: 621.373	Positive charged surface: 346.027	Negative charged surface: 275.347	Volume: 311.25
Hydrophobic surface: 586.155	Hydrophilic surface: 35.218

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.