MMsINC Database Search


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MMsINC code: MMs00739912

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCOc1ccccc1OC

InChI:

InChI=1/C16H16Cl2O3/c1-19-15-5-2-3-6-16(15)21-10-4-9-20-14-8-7-12(17)11-13(14)18/h2-3,5-8,11H,4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7702 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -5.00071	SlogP: 4.8499	Reactive groups: 0

Topological Properties
Globularity: 0.00817678	Sterimol/B1: 2.37785	Sterimol/B2: 2.37837	Sterimol/B3: 2.9347
Sterimol/B4: 7.23057	Sterimol/L: 18.2901

Surface and Volume Properties
Accessible surface: 588.763	Positive charged surface: 320.914	Negative charged surface: 267.849	Volume: 295.5
Hydrophobic surface: 572.567	Hydrophilic surface: 16.196

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.