MMsINC Database Search


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MMsINC code: MMs00746145

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCOc1ccc(cc1OC)C

InChI:

InChI=1/C16H16Cl2O3/c1-11-3-6-14(16(9-11)19-2)20-7-8-21-15-10-12(17)4-5-13(15)18/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0923 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -5.27286	SlogP: 4.76822	Reactive groups: 0

Topological Properties
Globularity: 0.0530933	Sterimol/B1: 3.4852	Sterimol/B2: 4.13546	Sterimol/B3: 4.5616
Sterimol/B4: 5.99946	Sterimol/L: 16.7988

Surface and Volume Properties
Accessible surface: 581.87	Positive charged surface: 322.249	Negative charged surface: 259.621	Volume: 296.125
Hydrophobic surface: 569.001	Hydrophilic surface: 12.869

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.