MMsINC Database Search


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MMsINC code: MMs01079265

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C13H16N2O5/c1-3-20-13(17)8-12(14-9(2)16)10-4-6-11(7-5-10)15(18)19/h4-7,12H,3,8H2,1-2H3,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2031 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.9459	SlogP: 1.8207	Reactive groups: 1

Topological Properties
Globularity: 0.0920207	Sterimol/B1: 2.49309	Sterimol/B2: 3.18983	Sterimol/B3: 4.1831
Sterimol/B4: 7.67816	Sterimol/L: 16.0925

Surface and Volume Properties
Accessible surface: 528.57	Positive charged surface: 295.473	Negative charged surface: 233.097	Volume: 255
Hydrophobic surface: 355.082	Hydrophilic surface: 173.488

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

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Ions/Tautomers related molecules: no related molecules available.