MMsINC Database Search


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MMsINC code: MMs02337536

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC(CNC(=O)c1ccc([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C11H14N2O4/c1-11(2,15)7-12-10(14)8-3-5-9(6-4-8)13(16)17/h3-6,15H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5684 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.77312	SlogP: 1.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0363768	Sterimol/B1: 3.17354	Sterimol/B2: 3.4432	Sterimol/B3: 3.83367
Sterimol/B4: 4.23658	Sterimol/L: 15.1322

Surface and Volume Properties
Accessible surface: 450.619	Positive charged surface: 232.657	Negative charged surface: 217.962	Volume: 217
Hydrophobic surface: 252.196	Hydrophilic surface: 198.423

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.