MMsINC Database Search


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

MMsINC code: MMs02702831

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C11H11NO5/c1-7(13)6-17-11(14)9-4-3-5-10(8(9)2)12(15)16/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2915 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -3.05602	SlogP: 1.64902	Reactive groups: 1

Topological Properties
Globularity: 0.0150274	Sterimol/B1: 1.969	Sterimol/B2: 2.47146	Sterimol/B3: 2.5055
Sterimol/B4: 6.84175	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 435.251	Positive charged surface: 226.275	Negative charged surface: 208.977	Volume: 208.25
Hydrophobic surface: 296.061	Hydrophilic surface: 139.19

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.