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MMsINC code: MMs03887223

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

OCC(NCc1cc([N+](=O)[O-])ccc1)(C)C

InChI:

InChI=1/C11H16N2O3/c1-11(2,8-14)12-7-9-4-3-5-10(6-9)13(15)16/h3-6,12,14H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1652 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.36749	SlogP: 1.7217	Reactive groups: 0

Topological Properties
Globularity: 0.097933	Sterimol/B1: 2.64191	Sterimol/B2: 3.01216	Sterimol/B3: 4.11621
Sterimol/B4: 5.91442	Sterimol/L: 13.763

Surface and Volume Properties
Accessible surface: 446.123	Positive charged surface: 255.606	Negative charged surface: 190.517	Volume: 217.875
Hydrophobic surface: 268.822	Hydrophilic surface: 177.301

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

MMs03887224
PUBCHEM-ZINC06883174