MMsINC Database Search


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

MMsINC code: MMs00589642

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

O(C(OC(=O)C)c1ccccc1[N+](=O)[O-])C(=O)C

InChI:

InChI=1/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-5-3-4-6-10(9)12(15)16/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6318 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -2.86046	SlogP: 1.8151	Reactive groups: 0

Topological Properties
Globularity: 0.14842	Sterimol/B1: 2.26861	Sterimol/B2: 3.1734	Sterimol/B3: 3.8593
Sterimol/B4: 7.66131	Sterimol/L: 11.6659

Surface and Volume Properties
Accessible surface: 452.132	Positive charged surface: 225.557	Negative charged surface: 226.575	Volume: 215.25
Hydrophobic surface: 337.156	Hydrophilic surface: 114.976

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.