MMsINC Database Search


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MMsINC code: MMs03002961

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)NC1CCCCC1

InChI:

InChI=1/C13H16N2O4/c16-12-7-6-10(15(18)19)8-11(12)13(17)14-9-4-2-1-3-5-9/h6-9,16H,1-5H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3858 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.43043	SlogP: 2.3629	Reactive groups: 0

Topological Properties
Globularity: 0.056885	Sterimol/B1: 3.23905	Sterimol/B2: 3.25653	Sterimol/B3: 4.68325
Sterimol/B4: 5.10106	Sterimol/L: 14.3509

Surface and Volume Properties
Accessible surface: 477.496	Positive charged surface: 283.235	Negative charged surface: 194.26	Volume: 241.5
Hydrophobic surface: 322.396	Hydrophilic surface: 155.1

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

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.