MMsINC Database Search


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MMsINC code: MMs00285280

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OCCC(NC(=O)\C=C\c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C13H16N2O4/c1-10(8-9-16)14-13(17)7-6-11-4-2-3-5-12(11)15(18)19/h2-7,10,16H,8-9H2,1H3,(H,14,17)/b7-6+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2531 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.1535	SlogP: 1.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0530324	Sterimol/B1: 2.48706	Sterimol/B2: 2.7184	Sterimol/B3: 4.5455
Sterimol/B4: 6.35291	Sterimol/L: 14.7828

Surface and Volume Properties
Accessible surface: 508.002	Positive charged surface: 277.936	Negative charged surface: 230.066	Volume: 248
Hydrophobic surface: 320.541	Hydrophilic surface: 187.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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.