MMsINC Database Search


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MMsINC code: MMs01717163

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)C1N(CC1)CC(O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H16N2O5/c1-20-13(17)11-6-7-14(11)8-12(16)9-2-4-10(5-3-9)15(18)19/h2-5,11-12,16H,6-8H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5878 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.6028	SlogP: 0.971	Reactive groups: 0

Topological Properties
Globularity: 0.0548236	Sterimol/B1: 2.36058	Sterimol/B2: 2.84822	Sterimol/B3: 3.74398
Sterimol/B4: 6.57986	Sterimol/L: 16.0889

Surface and Volume Properties
Accessible surface: 511.74	Positive charged surface: 228.058	Negative charged surface: 187.93	Volume: 254.25
Hydrophobic surface: 351.758	Hydrophilic surface: 159.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.