MMsINC Database Search


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

MMsINC code: MMs00192825

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(c1cc(NC(=O)COc2ccccc2C)cc([N+](=O)[O-])c1)c1ccccc1

InChI:

InChI=1/C21H18N2O5/c1-15-7-5-6-10-20(15)27-14-21(24)22-16-11-17(23(25)26)13-19(12-16)28-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.115 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -6.1651	SlogP: 4.71302	Reactive groups: 0

Topological Properties
Globularity: 0.0314269	Sterimol/B1: 3.15079	Sterimol/B2: 3.22079	Sterimol/B3: 4.07847
Sterimol/B4: 6.45827	Sterimol/L: 20.8433

Surface and Volume Properties
Accessible surface: 656.302	Positive charged surface: 348.856	Negative charged surface: 307.446	Volume: 349.875
Hydrophobic surface: 528.983	Hydrophilic surface: 127.319

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.