MMsINC Database Search


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MMsINC code: MMs01729542

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C(=O)c1ccc(cc1)\C=[N+](/[O-])\c1ccccc1)C

InChI:

InChI=1/C15H13NO3/c1-19-15(17)13-9-7-12(8-10-13)11-16(18)14-5-3-2-4-6-14/h2-11H,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.83 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.02464	SlogP: 2.7341	Reactive groups: 0

Topological Properties
Globularity: 0.0117553	Sterimol/B1: 2.46706	Sterimol/B2: 2.96113	Sterimol/B3: 3.61771
Sterimol/B4: 3.93269	Sterimol/L: 17.4191

Surface and Volume Properties
Accessible surface: 489.677	Positive charged surface: 277.523	Negative charged surface: 212.154	Volume: 246.375
Hydrophobic surface: 426.277	Hydrophilic surface: 63.4

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.