MMsINC Database Search


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MMsINC code: MMs00745238

Type: Neutral
Formula: C₁₉H₂₃ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccc(OCC)cc2)cc1C

InChI:

InChI=1/C19H23ClO3/c1-3-21-16-6-8-17(9-7-16)22-12-4-5-13-23-18-10-11-19(20)15(2)14-18/h6-11,14H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8999 kcal/mol

Physical Properties
Molecular Weight: 334.843 g/mol	logS: -4.95587	SlogP: 5.28512	Reactive groups: 0

Topological Properties
Globularity: 0.00695183	Sterimol/B1: 2.3752	Sterimol/B2: 2.51291	Sterimol/B3: 2.89259
Sterimol/B4: 6.1389	Sterimol/L: 22.5694

Surface and Volume Properties
Accessible surface: 654.148	Positive charged surface: 405.03	Negative charged surface: 249.118	Volume: 332.125
Hydrophobic surface: 610.983	Hydrophilic surface: 43.165

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.