MMsINC Database Search


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MMsINC code: MMs03111573

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1ccc(cc1[N+](=O)[O-])C)C(C)C

InChI:

InChI=1/C11H14N2O3/c1-7(2)11(14)12-9-5-4-8(3)6-10(9)13(15)16/h4-7H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6489 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.26202	SlogP: 2.49772	Reactive groups: 0

Topological Properties
Globularity: 0.0577579	Sterimol/B1: 3.11605	Sterimol/B2: 3.21924	Sterimol/B3: 3.36327
Sterimol/B4: 6.05842	Sterimol/L: 13.3296

Surface and Volume Properties
Accessible surface: 433.322	Positive charged surface: 240.778	Negative charged surface: 192.544	Volume: 208.75
Hydrophobic surface: 299.41	Hydrophilic surface: 133.912

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.