MMsINC Database Search


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MMsINC code: MMs03145662

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O1CC(NC1c1ccc([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C11H14N2O3/c1-11(2)7-16-10(12-11)8-3-5-9(6-4-8)13(14)15/h3-6,10,12H,7H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4857 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.74224	SlogP: 2.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0903914	Sterimol/B1: 2.43579	Sterimol/B2: 3.11108	Sterimol/B3: 4.35374
Sterimol/B4: 4.78809	Sterimol/L: 13.6088

Surface and Volume Properties
Accessible surface: 427.503	Positive charged surface: 239.449	Negative charged surface: 188.055	Volume: 208.5
Hydrophobic surface: 289.417	Hydrophilic surface: 138.086

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: no related molecules available.