MMsINC Database Search


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MMsINC code: MMs00745856

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCOc1ccccc1OC

InChI:

InChI=1/C15H14Cl2O3/c1-18-13-4-2-3-5-14(13)19-8-9-20-15-10-11(16)6-7-12(15)17/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.485 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.79894	SlogP: 4.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0612524	Sterimol/B1: 2.36879	Sterimol/B2: 3.42146	Sterimol/B3: 5.31829
Sterimol/B4: 7.13236	Sterimol/L: 15.8139

Surface and Volume Properties
Accessible surface: 558.844	Positive charged surface: 301.236	Negative charged surface: 257.607	Volume: 277.5
Hydrophobic surface: 545.775	Hydrophilic surface: 13.069

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.