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MMsINC code: MMs01674012

Type: Ionized
Formula: C₁₆H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(ccc1Cl)C[NH2+]C(C(O)c1ccc([N+](=O)[O-])cc1)C[O-]

InChI:

InChI=1/C16H15Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,22H,8-9H2/q-1/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7397 kcal/mol

Physical Properties
Molecular Weight: 371.22 g/mol	logS: -4.79414	SlogP: 2.8596	Reactive groups: 0

Topological Properties
Globularity: 0.122532	Sterimol/B1: 2.44349	Sterimol/B2: 4.86439	Sterimol/B3: 6.02639
Sterimol/B4: 6.04533	Sterimol/L: 14.6769

Surface and Volume Properties
Accessible surface: 583.01	Positive charged surface: 230.692	Negative charged surface: 352.318	Volume: 316.75
Hydrophobic surface: 411.858	Hydrophilic surface: 171.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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:

MMs01674011
ENAMINE-ZINC06559600