MMsINC Database Search


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MMsINC code: MMs01591014

Type: Neutral
Formula: C₁₉H₁₃NO₅

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(O)cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13NO5/c21-16-7-3-13(4-8-16)18(22)11-9-17-10-12-19(25-17)14-1-5-15(6-2-14)20(23)24/h1-12,21H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3216 kcal/mol

Physical Properties
Molecular Weight: 335.315 g/mol	logS: -6.53854	SlogP: 4.4565	Reactive groups: 1

Topological Properties
Globularity: 0.00086361	Sterimol/B1: 2.15693	Sterimol/B2: 2.18027	Sterimol/B3: 4.61095
Sterimol/B4: 6.89951	Sterimol/L: 18.319

Surface and Volume Properties
Accessible surface: 589.682	Positive charged surface: 266.499	Negative charged surface: 323.183	Volume: 302.75
Hydrophobic surface: 417.727	Hydrophilic surface: 171.955

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.