MMsINC Database Search


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MMsINC code: MMs00606630

Type: Ionized
Formula: C₁₃H₁₅N₂O₆-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CC)C(=O)[O-]

InChI:

InChI=1/C13H16N2O6/c1-3-12(16)14-9(13(17)18)6-8-4-5-11(21-2)10(7-8)15(19)20/h4-5,7,9H,3,6H2,1-2H3,(H,14,16)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.355 kcal/mol

Physical Properties
Molecular Weight: 295.271 g/mol	logS: -2.89851	SlogP: -0.20943	Reactive groups: 0

Topological Properties
Globularity: 0.153508	Sterimol/B1: 2.29272	Sterimol/B2: 2.70186	Sterimol/B3: 5.14295
Sterimol/B4: 9.09405	Sterimol/L: 13.1854

Surface and Volume Properties
Accessible surface: 501.768	Positive charged surface: 286.337	Negative charged surface: 215.431	Volume: 261.875
Hydrophobic surface: 292.595	Hydrophilic surface: 209.173

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

search links for this molecule:

Parent related molecule:

MMs00606629
CHEMBRIDGE-ZINC00311955