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MMsINC code: MMs00002876

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4067 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -1.43495	SlogP: 0.0433	Reactive groups: 0

Topological Properties
Globularity: 0.0869683	Sterimol/B1: 2.47275	Sterimol/B2: 3.2695	Sterimol/B3: 3.41253
Sterimol/B4: 5.00216	Sterimol/L: 13.4397

Surface and Volume Properties
Accessible surface: 400.485	Positive charged surface: 222.615	Negative charged surface: 177.87	Volume: 186.125
Hydrophobic surface: 192.813	Hydrophilic surface: 207.672

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

MMs00002877
ACROSORGANICS-ZINC00035766