MMsINC Database Search


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

MMsINC code: MMs00494766

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1C(=O)/C(/C=C1C)=C/c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11NO5/c1-10-7-12(16(18)21-10)9-14-5-6-15(22-14)11-3-2-4-13(8-11)17(19)20/h2-9H,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.227 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -6.26678	SlogP: 3.6988	Reactive groups: 0

Topological Properties
Globularity: 0.00347132	Sterimol/B1: 2.10208	Sterimol/B2: 2.51189	Sterimol/B3: 4.09421
Sterimol/B4: 7.31516	Sterimol/L: 15.3267

Surface and Volume Properties
Accessible surface: 511.559	Positive charged surface: 242.885	Negative charged surface: 268.675	Volume: 265.25
Hydrophobic surface: 385.828	Hydrophilic surface: 125.731

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.