MMsINC Database Search


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MMsINC code: MMs01085005

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)NC(C)(C)C

InChI:

InChI=1/C11H14N2O4/c1-11(2,3)12-10(15)8-6-7(13(16)17)4-5-9(8)14/h4-6,14H,1-3H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2817 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.94092	SlogP: 1.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0767166	Sterimol/B1: 2.34968	Sterimol/B2: 4.16568	Sterimol/B3: 4.89488
Sterimol/B4: 5.55824	Sterimol/L: 12.504

Surface and Volume Properties
Accessible surface: 439.975	Positive charged surface: 235.216	Negative charged surface: 204.759	Volume: 216.375
Hydrophobic surface: 243.838	Hydrophilic surface: 196.137

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: no related molecules available.