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MMsINC code: MMs02328851

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc2c([nH]cc2C(O)=O)cc1

InChI:

InChI=1/C13H14Cl2N2O2/c14-3-5-17(6-4-15)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6755 kcal/mol

Physical Properties
Molecular Weight: 301.173 g/mol	logS: -3.10215	SlogP: 3.1501	Reactive groups: 1

Topological Properties
Globularity: 0.07138	Sterimol/B1: 2.75423	Sterimol/B2: 3.1828	Sterimol/B3: 3.66708
Sterimol/B4: 8.03528	Sterimol/L: 13.873

Surface and Volume Properties
Accessible surface: 508.502	Positive charged surface: 243.621	Negative charged surface: 258.794	Volume: 261.75
Hydrophobic surface: 212.951	Hydrophilic surface: 295.551

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02328852
NCID-ZINC01698583