MMsINC Database Search


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

MMsINC code: MMs01350779

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H9NO5/c17-11-5-6-12-13(8-15(18)21-14(12)7-11)9-1-3-10(4-2-9)16(19)20/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.285 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.97677	SlogP: 2.46839	Reactive groups: 0

Topological Properties
Globularity: 0.0729045	Sterimol/B1: 2.35739	Sterimol/B2: 4.38107	Sterimol/B3: 4.93572
Sterimol/B4: 5.46533	Sterimol/L: 14.1112

Surface and Volume Properties
Accessible surface: 473.895	Positive charged surface: 217.167	Negative charged surface: 256.729	Volume: 239.375
Hydrophobic surface: 271.047	Hydrophilic surface: 202.848

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.