MMsINC Database Search


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MMsINC code: MMs00304550

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H13NO4/c21-18(14-6-2-1-3-7-14)12-10-15-11-13-19(24-15)16-8-4-5-9-17(16)20(22)23/h1-13H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1218 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.90049	SlogP: 4.7509	Reactive groups: 1

Topological Properties
Globularity: 0.038505	Sterimol/B1: 2.66701	Sterimol/B2: 2.98019	Sterimol/B3: 4.50774
Sterimol/B4: 7.551	Sterimol/L: 16.6132

Surface and Volume Properties
Accessible surface: 567.773	Positive charged surface: 263.669	Negative charged surface: 304.104	Volume: 297.25
Hydrophobic surface: 470.154	Hydrophilic surface: 97.619

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.