MMsINC Database Search


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MMsINC code: MMs03309082

Type: Neutral
Formula: C₁₃H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCCCCl

InChI:

InChI=1/C13H16Cl3NO2/c14-6-2-7-17-13(18)3-1-8-19-12-5-4-10(15)9-11(12)16/h4-5,9H,1-3,6-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6272 kcal/mol

Physical Properties
Molecular Weight: 324.635 g/mol	logS: -4.12715	SlogP: 3.8975	Reactive groups: 1

Topological Properties
Globularity: 0.0120223	Sterimol/B1: 2.37458	Sterimol/B2: 2.37682	Sterimol/B3: 2.55206
Sterimol/B4: 6.49766	Sterimol/L: 20.6861

Surface and Volume Properties
Accessible surface: 579.183	Positive charged surface: 289.644	Negative charged surface: 289.539	Volume: 283.75
Hydrophobic surface: 457.224	Hydrophilic surface: 121.959

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.