MMsINC Database Search


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MMsINC code: MMs01450447

Type: Neutral
Formula: C₁₄H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC1CCCCC1

InChI:

InChI=1/C14H16Cl3NO2/c15-10-6-12(17)13(7-11(10)16)20-8-14(19)18-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0299 kcal/mol

Physical Properties
Molecular Weight: 336.646 g/mol	logS: -5.28184	SlogP: 4.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0382432	Sterimol/B1: 3.02936	Sterimol/B2: 3.42834	Sterimol/B3: 3.96692
Sterimol/B4: 5.87785	Sterimol/L: 17.8028

Surface and Volume Properties
Accessible surface: 555.886	Positive charged surface: 282.842	Negative charged surface: 273.043	Volume: 284.375
Hydrophobic surface: 507.406	Hydrophilic surface: 48.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.