MMsINC Database Search


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

MMsINC code: MMs00604302

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H17NO4/c1-14-6-8-16(9-7-14)17-10-12-18(13-11-17)26-21(23)19-4-3-5-20(15(19)2)22(24)25/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.057 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -7.34994	SlogP: 5.09784	Reactive groups: 0

Topological Properties
Globularity: 0.0344437	Sterimol/B1: 3.15985	Sterimol/B2: 3.62819	Sterimol/B3: 3.68791
Sterimol/B4: 4.80816	Sterimol/L: 20.1676

Surface and Volume Properties
Accessible surface: 608.001	Positive charged surface: 291.466	Negative charged surface: 305.522	Volume: 329.5
Hydrophobic surface: 519.643	Hydrophilic surface: 88.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.