MMsINC Database Search


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

MMsINC code: MMs00660438

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H15NO5/c1-14-13-17(9-12-19(14)22(25)26)21(24)27-18-10-7-16(8-11-18)20(23)15-5-3-2-4-6-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.377 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -6.52245	SlogP: 4.35342	Reactive groups: 0

Topological Properties
Globularity: 0.0294915	Sterimol/B1: 2.45579	Sterimol/B2: 2.66368	Sterimol/B3: 4.41831
Sterimol/B4: 6.36297	Sterimol/L: 19.9024

Surface and Volume Properties
Accessible surface: 610.203	Positive charged surface: 289.749	Negative charged surface: 320.453	Volume: 332.75
Hydrophobic surface: 473.332	Hydrophilic surface: 136.871

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.