MMsINC Database Search


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MMsINC code: MMs00095002

Type: Neutral
Formula: C₁₉H₁₃NO₅

SMILES:

o1c(ccc1\C=C(\C(O)=O)/c1ccccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13NO5/c21-19(22)17(13-4-2-1-3-5-13)12-16-10-11-18(25-16)14-6-8-15(9-7-14)20(23)24/h1-12H,(H,21,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.597 kcal/mol

Physical Properties
Molecular Weight: 335.315 g/mol	logS: -6.57457	SlogP: 4.48	Reactive groups: 0

Topological Properties
Globularity: 0.0526589	Sterimol/B1: 3.51339	Sterimol/B2: 4.05985	Sterimol/B3: 4.07058
Sterimol/B4: 5.96492	Sterimol/L: 18.566

Surface and Volume Properties
Accessible surface: 572.918	Positive charged surface: 275.941	Negative charged surface: 296.977	Volume: 302
Hydrophobic surface: 417.834	Hydrophilic surface: 155.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00095003
ASINEX-ZINC00230482