MMsINC Database Search


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MMsINC code: MMs00712454

Type: Neutral
Formula: C₁₇H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C17H16Cl3NO2/c18-13-5-3-12(4-6-13)11-21-17(22)2-1-9-23-16-8-7-14(19)10-15(16)20/h3-8,10H,1-2,9,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0811 kcal/mol

Physical Properties
Molecular Weight: 372.679 g/mol	logS: -5.66229	SlogP: 5.3886	Reactive groups: 0

Topological Properties
Globularity: 0.0303253	Sterimol/B1: 2.41989	Sterimol/B2: 4.35109	Sterimol/B3: 4.75999
Sterimol/B4: 4.81786	Sterimol/L: 21.5009

Surface and Volume Properties
Accessible surface: 639.796	Positive charged surface: 294.151	Negative charged surface: 345.646	Volume: 326.125
Hydrophobic surface: 585.983	Hydrophilic surface: 53.813

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.