MMsINC Database Search


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MMsINC code: MMs00711140

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₂

SMILES:

Clc1ccc(OCCCCOc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2O2/c17-13-3-7-15(8-4-13)19-11-1-2-12-20-16-9-5-14(18)6-10-16/h3-10H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5255 kcal/mol

Physical Properties
Molecular Weight: 311.208 g/mol	logS: -5.1521	SlogP: 5.2314	Reactive groups: 0

Topological Properties
Globularity: 0.00765801	Sterimol/B1: 2.37466	Sterimol/B2: 2.37731	Sterimol/B3: 2.54079
Sterimol/B4: 5.37017	Sterimol/L: 21.1076

Surface and Volume Properties
Accessible surface: 576.714	Positive charged surface: 285.768	Negative charged surface: 290.946	Volume: 286.375
Hydrophobic surface: 563.943	Hydrophilic surface: 12.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.