MMsINC Database Search


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MMsINC code: MMs00771420

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)C

InChI:

InChI=1/C10H12N2O4/c1-7-5-8(12(14)15)3-4-9(7)11-10(13)6-16-2/h3-5H,6H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.633 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.68031	SlogP: 1.48812	Reactive groups: 0

Topological Properties
Globularity: 0.0191845	Sterimol/B1: 1.9836	Sterimol/B2: 2.27201	Sterimol/B3: 2.71049
Sterimol/B4: 6.73359	Sterimol/L: 14.8461

Surface and Volume Properties
Accessible surface: 435.361	Positive charged surface: 261.791	Negative charged surface: 173.57	Volume: 200.875
Hydrophobic surface: 305.849	Hydrophilic surface: 129.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.