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MMsINC code: MMs00019343

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\[N+](=O)[O-]

InChI:

InChI=1/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3461 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.49248	SlogP: 1.9512	Reactive groups: 1

Topological Properties
Globularity: 0.0163269	Sterimol/B1: 2.37481	Sterimol/B2: 2.376	Sterimol/B3: 2.82371
Sterimol/B4: 7.17172	Sterimol/L: 13.3937

Surface and Volume Properties
Accessible surface: 419.531	Positive charged surface: 265.992	Negative charged surface: 153.539	Volume: 191.375
Hydrophobic surface: 316.561	Hydrophilic surface: 102.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.