MMsINC Database Search


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MMsINC code: MMs02280183

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C\C(=O)C

InChI:

InChI=1/C10H9NO4/c1-7(12)2-3-8-6-9(11(14)15)4-5-10(8)13/h2-6,13H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6268 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.63125	SlogP: 1.9026	Reactive groups: 1

Topological Properties
Globularity: 0.0111396	Sterimol/B1: 2.3487	Sterimol/B2: 2.39981	Sterimol/B3: 4.42954
Sterimol/B4: 5.4385	Sterimol/L: 12.4785

Surface and Volume Properties
Accessible surface: 402.297	Positive charged surface: 180.268	Negative charged surface: 222.029	Volume: 183.125
Hydrophobic surface: 235.923	Hydrophilic surface: 166.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.