MMsINC Database Search


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

MMsINC code: MMs02141676

Type: Neutral
Formula: C₁₀H₁₁NO₆

SMILES:

O(C)c1c(C(OC)=O)c(OC)ccc1[N+](=O)[O-]

InChI:

InChI=1/C10H11NO6/c1-15-7-5-4-6(11(13)14)9(16-2)8(7)10(12)17-3/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2293 kcal/mol

Physical Properties
Molecular Weight: 241.199 g/mol	logS: -2.6576	SlogP: 1.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0702206	Sterimol/B1: 2.45672	Sterimol/B2: 2.57462	Sterimol/B3: 3.65389
Sterimol/B4: 8.62351	Sterimol/L: 10.1077

Surface and Volume Properties
Accessible surface: 432.072	Positive charged surface: 290.814	Negative charged surface: 141.258	Volume: 207.375
Hydrophobic surface: 317.071	Hydrophilic surface: 115.001

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.