MMsINC Database Search


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MMsINC code: MMs03034190

Type: Ionized
Formula: C₁₃H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C13H20N2O4/c1-9(2)14-7-11(16)8-19-13-6-4-5-12(10(13)3)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.802 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.58039	SlogP: 0.61472	Reactive groups: 0

Topological Properties
Globularity: 0.0384767	Sterimol/B1: 2.025	Sterimol/B2: 3.2309	Sterimol/B3: 3.48929
Sterimol/B4: 6.84073	Sterimol/L: 17.2413

Surface and Volume Properties
Accessible surface: 527.119	Positive charged surface: 333.904	Negative charged surface: 193.215	Volume: 265.875
Hydrophobic surface: 362.387	Hydrophilic surface: 164.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs03034189
PUBCHEM-ZINC03651600