MMsINC Database Search


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MMsINC code: MMs00740027

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCCOc1ccccc1OC

InChI:

InChI=1/C17H18Cl2O3/c1-20-16-6-2-3-7-17(16)22-11-5-4-10-21-15-9-8-13(18)12-14(15)19/h2-3,6-9,12H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.304 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.20248	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.00816864	Sterimol/B1: 2.37596	Sterimol/B2: 2.37789	Sterimol/B3: 2.54474
Sterimol/B4: 7.58624	Sterimol/L: 19.6604

Surface and Volume Properties
Accessible surface: 619.605	Positive charged surface: 347.19	Negative charged surface: 272.415	Volume: 313.875
Hydrophobic surface: 603.815	Hydrophilic surface: 15.79

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.