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MMsINC code: MMs03102146

Type: Ionized
Formula: C₁₃H₁₆Cl₂N₃O₆+

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)COC(=O)C[NH3+]

InChI:

InChI=1/C13H15Cl2N3O6/c14-12(15)13(21)17-9(6-24-10(19)5-16)11(20)7-1-3-8(4-2-7)18(22)23/h1-4,9,11-12,20H,5-6,16H2,(H,17,21)/p+1/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9953 kcal/mol

Physical Properties
Molecular Weight: 381.192 g/mol	logS: -3.60513	SlogP: 0.2172	Reactive groups: 1

Topological Properties
Globularity: 0.195932	Sterimol/B1: 2.92156	Sterimol/B2: 3.45989	Sterimol/B3: 6.29411
Sterimol/B4: 6.37661	Sterimol/L: 14.4891

Surface and Volume Properties
Accessible surface: 546.64	Positive charged surface: 273.39	Negative charged surface: 273.249	Volume: 307.875
Hydrophobic surface: 227.503	Hydrophilic surface: 319.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03102145
PUBCHEM-ZINC04215295