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MMsINC code: MMs03213303

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccccc1C(N)(C(O)=O)C

InChI:

InChI=1/C13H18Cl2N2O2/c1-13(16,12(18)19)10-4-2-3-5-11(10)17(8-6-14)9-7-15/h2-5H,6-9,16H2,1H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.182 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -2.83082	SlogP: 2.5406	Reactive groups: 1

Topological Properties
Globularity: 0.332068	Sterimol/B1: 2.95929	Sterimol/B2: 3.81569	Sterimol/B3: 6.07016
Sterimol/B4: 6.62593	Sterimol/L: 11.0331

Surface and Volume Properties
Accessible surface: 488.476	Positive charged surface: 241.058	Negative charged surface: 247.418	Volume: 269.375
Hydrophobic surface: 223.669	Hydrophilic surface: 264.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03213304
PUBCHEM-ZINC05141653