MMsINC Database Search


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MMsINC code: MMs00495048

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1CCCC1CNC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O4/c16-13(14-9-12-2-1-7-19-12)8-10-3-5-11(6-4-10)15(17)18/h3-6,12H,1-2,7-9H2,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4356 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.07773	SlogP: 1.43247	Reactive groups: 0

Topological Properties
Globularity: 0.0581029	Sterimol/B1: 2.41291	Sterimol/B2: 2.94529	Sterimol/B3: 4.02111
Sterimol/B4: 4.79295	Sterimol/L: 16.9524

Surface and Volume Properties
Accessible surface: 506.768	Positive charged surface: 319.869	Negative charged surface: 186.9	Volume: 244.5
Hydrophobic surface: 371.876	Hydrophilic surface: 134.892

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.