MMsINC Database Search


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

MMsINC code: MMs01591613

Type: Neutral
Formula: C₂₀H₁₃NO₆

SMILES:

o1c(ccc1\C=C\C(=O)c1cc2OCOc2cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H13NO6/c22-17(13-4-8-19-20(11-13)26-12-25-19)7-5-16-6-9-18(27-16)14-2-1-3-15(10-14)21(23)24/h1-11H,12H2/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2151 kcal/mol

Physical Properties
Molecular Weight: 363.325 g/mol	logS: -6.85559	SlogP: 4.4796	Reactive groups: 1

Topological Properties
Globularity: 0.00243466	Sterimol/B1: 2.29728	Sterimol/B2: 2.73987	Sterimol/B3: 5.71701
Sterimol/B4: 6.45699	Sterimol/L: 18.7256

Surface and Volume Properties
Accessible surface: 614.05	Positive charged surface: 294.695	Negative charged surface: 319.356	Volume: 317.75
Hydrophobic surface: 437.313	Hydrophilic surface: 176.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.