MMsINC Database Search


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MMsINC code: MMs00739902

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCOc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6722 kcal/mol

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

Topological Properties
Globularity: 0.0472697	Sterimol/B1: 2.5733	Sterimol/B2: 4.74922	Sterimol/B3: 4.75056
Sterimol/B4: 7.21042	Sterimol/L: 17.129

Surface and Volume Properties
Accessible surface: 574.914	Positive charged surface: 317.588	Negative charged surface: 257.325	Volume: 295.5
Hydrophobic surface: 555.555	Hydrophilic surface: 19.359

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.