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MMsINC code: MMs02255426

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C11H16N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4936 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.04579	SlogP: 1.6754	Reactive groups: 0

Topological Properties
Globularity: 0.0734167	Sterimol/B1: 1.969	Sterimol/B2: 2.42692	Sterimol/B3: 4.18218
Sterimol/B4: 5.44369	Sterimol/L: 14.6834

Surface and Volume Properties
Accessible surface: 447.088	Positive charged surface: 286.706	Negative charged surface: 160.382	Volume: 217.125
Hydrophobic surface: 326.418	Hydrophilic surface: 120.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02255427
NCID-ZINC01602615