MMsINC Database Search


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MMsINC code: MMs00725122

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CC(C)(C)C

InChI:

InChI=1/C13H18N2O3/c1-9-10(6-5-7-11(9)15(17)18)14-12(16)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9681 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -4.29246	SlogP: 3.27792	Reactive groups: 0

Topological Properties
Globularity: 0.0626012	Sterimol/B1: 1.969	Sterimol/B2: 3.24632	Sterimol/B3: 3.62298
Sterimol/B4: 6.83092	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 468.273	Positive charged surface: 266.976	Negative charged surface: 201.297	Volume: 244
Hydrophobic surface: 322.226	Hydrophilic surface: 146.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.