MMsINC Database Search


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

MMsINC code: MMs00200555

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C22H17NO5/c1-14-3-5-17(6-4-14)22(25)18-9-12-21(20(13-18)23(26)27)28-19-10-7-16(8-11-19)15(2)24/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.747 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.81682	SlogP: 5.12912	Reactive groups: 0

Topological Properties
Globularity: 0.0367738	Sterimol/B1: 2.99329	Sterimol/B2: 4.33632	Sterimol/B3: 4.57292
Sterimol/B4: 5.31212	Sterimol/L: 20.2665

Surface and Volume Properties
Accessible surface: 629.828	Positive charged surface: 316.219	Negative charged surface: 313.609	Volume: 345.875
Hydrophobic surface: 478.355	Hydrophilic surface: 151.473

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.