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MMsINC code: MMs02828273

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O₂

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8829 kcal/mol

Physical Properties
Molecular Weight: 291.178 g/mol	logS: -2.50361	SlogP: 2.1505	Reactive groups: 1

Topological Properties
Globularity: 0.156701	Sterimol/B1: 2.47701	Sterimol/B2: 2.53328	Sterimol/B3: 5.17054
Sterimol/B4: 8.5459	Sterimol/L: 13.3011

Surface and Volume Properties
Accessible surface: 509.094	Positive charged surface: 258.162	Negative charged surface: 250.932	Volume: 259.625
Hydrophobic surface: 211.642	Hydrophilic surface: 297.452

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

MMs02828274
PUBCHEM-ZINC01856083