MMsINC Database Search


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MMsINC code: MMs00715408

Type: Neutral
Formula: C₁₇H₁₅Cl₄NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C17H15Cl4NO2/c18-12-4-6-16(15(21)9-12)24-7-1-2-17(23)22-10-11-3-5-13(19)14(20)8-11/h3-6,8-9H,1-2,7,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1377 kcal/mol

Physical Properties
Molecular Weight: 407.124 g/mol	logS: -6.39658	SlogP: 6.042	Reactive groups: 0

Topological Properties
Globularity: 0.0328865	Sterimol/B1: 2.46805	Sterimol/B2: 4.41575	Sterimol/B3: 4.69191
Sterimol/B4: 5.88574	Sterimol/L: 21.5018

Surface and Volume Properties
Accessible surface: 660.238	Positive charged surface: 278.633	Negative charged surface: 381.605	Volume: 340.25
Hydrophobic surface: 606.238	Hydrophilic surface: 54

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.