MMsINC Database Search


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MMsINC code: MMs00778226

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C)c1OCCOc1cc(OCC)ccc1

InChI:

InChI=1/C17H18Cl2O3/c1-3-20-14-5-4-6-15(11-14)21-7-8-22-17-12(2)9-13(18)10-16(17)19/h4-6,9-11H,3,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7751 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.28662	SlogP: 5.15832	Reactive groups: 0

Topological Properties
Globularity: 0.0249541	Sterimol/B1: 2.21596	Sterimol/B2: 3.17276	Sterimol/B3: 3.45905
Sterimol/B4: 6.86106	Sterimol/L: 19.4393

Surface and Volume Properties
Accessible surface: 601.629	Positive charged surface: 323.429	Negative charged surface: 278.2	Volume: 314.625
Hydrophobic surface: 565.07	Hydrophilic surface: 36.559

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.