MMsINC Database Search


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

MMsINC code: MMs01821194

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1\C(\c2c(cccc2)C1=O)=C(/[N+](=O)[O-])\c1ccc(OCCC)cc1

InChI:

InChI=1/C18H15NO5/c1-2-11-23-13-9-7-12(8-10-13)16(19(21)22)17-14-5-3-4-6-15(14)18(20)24-17/h3-10H,2,11H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.652 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -5.95411	SlogP: 3.7483	Reactive groups: 1

Topological Properties
Globularity: 0.0268138	Sterimol/B1: 2.55058	Sterimol/B2: 3.94319	Sterimol/B3: 4.45472
Sterimol/B4: 5.3315	Sterimol/L: 18.954

Surface and Volume Properties
Accessible surface: 568.899	Positive charged surface: 301.972	Negative charged surface: 266.926	Volume: 297.875
Hydrophobic surface: 413.373	Hydrophilic surface: 155.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.