MMsINC Database Search


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MMsINC code: MMs03176494

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OC(C(O)NCc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H14N2O4/c1-7(13)10(14)11-6-8-2-4-9(5-3-8)12(15)16/h2-5,7,10-11,13-14H,6H2,1H3/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4302 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -1.71847	SlogP: 0.65	Reactive groups: 0

Topological Properties
Globularity: 0.057933	Sterimol/B1: 2.1808	Sterimol/B2: 2.92109	Sterimol/B3: 3.41195
Sterimol/B4: 5.52507	Sterimol/L: 14.4662

Surface and Volume Properties
Accessible surface: 437.025	Positive charged surface: 236.09	Negative charged surface: 200.935	Volume: 206.625
Hydrophobic surface: 229.247	Hydrophilic surface: 207.778

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.