MMsINC Database Search


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MMsINC code: MMs00498515

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C16H13NO4/c1-21-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)17(19)20/h2-11H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6622 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.84015	SlogP: 3.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0927594	Sterimol/B1: 3.10238	Sterimol/B2: 3.62968	Sterimol/B3: 3.95738
Sterimol/B4: 6.69122	Sterimol/L: 15.0821

Surface and Volume Properties
Accessible surface: 500.185	Positive charged surface: 276.777	Negative charged surface: 223.409	Volume: 261.875
Hydrophobic surface: 380.975	Hydrophilic surface: 119.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.