MMsINC Database Search


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MMsINC code: MMs02391453

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C11H12N2O4/c1-7(12-8(2)14)11(15)9-3-5-10(6-4-9)13(16)17/h3-6,11,15H,1H2,2H3,(H,12,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3259 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.68784	SlogP: 1.3735	Reactive groups: 1

Topological Properties
Globularity: 0.141762	Sterimol/B1: 2.19591	Sterimol/B2: 2.7068	Sterimol/B3: 4.68123
Sterimol/B4: 6.47793	Sterimol/L: 12.7984

Surface and Volume Properties
Accessible surface: 435.452	Positive charged surface: 200.323	Negative charged surface: 235.129	Volume: 210.25
Hydrophobic surface: 247.519	Hydrophilic surface: 187.933

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.