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MMsINC code: MMs02828274

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O₂-

SMILES:

ClCCN(CCCl)c1cc(ccc1)C(N)C(=O)[O-]

InChI:

InChI=1/C12H16Cl2N2O2/c13-4-6-16(7-5-14)10-3-1-2-9(8-10)11(15)12(17)18/h1-3,8,11H,4-7,15H2,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0184 kcal/mol

Physical Properties
Molecular Weight: 290.17 g/mol	logS: -2.76406	SlogP: 0.8158	Reactive groups: 1

Topological Properties
Globularity: 0.112122	Sterimol/B1: 2.23835	Sterimol/B2: 2.50819	Sterimol/B3: 5.19089
Sterimol/B4: 8.48797	Sterimol/L: 13.6855

Surface and Volume Properties
Accessible surface: 506.584	Positive charged surface: 232.508	Negative charged surface: 274.076	Volume: 258
Hydrophobic surface: 221.432	Hydrophilic surface: 285.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02828273
PUBCHEM-ZINC01856083