MMsINC Database Search


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MMsINC code: MMs00296010

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H13NO4/c21-18(14-5-2-1-3-6-14)11-9-17-10-12-19(24-17)15-7-4-8-16(13-15)20(22)23/h1-13H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.16 kcal/mol

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

Topological Properties
Globularity: 2.62693e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.10338	Sterimol/B3: 3.97965
Sterimol/B4: 7.89502	Sterimol/L: 17.1376

Surface and Volume Properties
Accessible surface: 575.583	Positive charged surface: 249.006	Negative charged surface: 326.576	Volume: 297.5
Hydrophobic surface: 456.536	Hydrophilic surface: 119.047

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

MMs00296011
ASINEX-ZINC04010009