MMsINC Database Search


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MMsINC code: MMs02250270

Type: Neutral
Formula: C₁₆H₁₆Cl₂O

SMILES:

Clc1cc(Cl)cc(-c2ccccc2)c1OCCCC

InChI:

InChI=1/C16H16Cl2O/c1-2-3-9-19-16-14(10-13(17)11-15(16)18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3587 kcal/mol

Physical Properties
Molecular Weight: 295.209 g/mol	logS: -6.37442	SlogP: 5.8393	Reactive groups: 0

Topological Properties
Globularity: 0.123629	Sterimol/B1: 3.22129	Sterimol/B2: 3.85595	Sterimol/B3: 5.54668
Sterimol/B4: 6.66897	Sterimol/L: 14.6025

Surface and Volume Properties
Accessible surface: 524.316	Positive charged surface: 269.622	Negative charged surface: 252.629	Volume: 281.375
Hydrophobic surface: 499.627	Hydrophilic surface: 24.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.