MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00628856

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C15H13NO5/c1-2-20-15(17)12-5-3-4-11(10-12)14-7-6-13(21-14)8-9-16(18)19/h3-10H,2H2,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1577 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -5.24741	SlogP: 3.3707	Reactive groups: 1

Topological Properties
Globularity: 0.00557941	Sterimol/B1: 2.37483	Sterimol/B2: 2.37565	Sterimol/B3: 5.01694
Sterimol/B4: 6.59889	Sterimol/L: 17.0041

Surface and Volume Properties
Accessible surface: 543.597	Positive charged surface: 288.483	Negative charged surface: 255.114	Volume: 264.625
Hydrophobic surface: 388.562	Hydrophilic surface: 155.035

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.