MMsINC Database Search


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

MMsINC code: MMs00669593

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1C(C(C)(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C)C1=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-20(2)17(15-7-5-4-6-8-15)27-19(24)21(3,18(20)23)13-14-9-11-16(12-10-14)22(25)26/h4-12,17H,13H2,1-3H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.877 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.11011	SlogP: 4.13247	Reactive groups: 0

Topological Properties
Globularity: 0.140329	Sterimol/B1: 3.05823	Sterimol/B2: 3.48101	Sterimol/B3: 4.7314
Sterimol/B4: 6.92498	Sterimol/L: 16.4173

Surface and Volume Properties
Accessible surface: 554.47	Positive charged surface: 265.803	Negative charged surface: 288.667	Volume: 338.375
Hydrophobic surface: 377.417	Hydrophilic surface: 177.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.