MMsINC Database Search


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

MMsINC code: MMs01535108

Type: Neutral
Formula: C₁₀H₁₁NO₆

SMILES:

O(CC)c1cc([N+](=O)[O-])c(cc1OC)C(O)=O

InChI:

InChI=1/C10H11NO6/c1-3-17-9-5-7(11(14)15)6(10(12)13)4-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.128 kcal/mol

Physical Properties
Molecular Weight: 241.199 g/mol	logS: -2.57248	SlogP: 1.7003	Reactive groups: 0

Topological Properties
Globularity: 0.0328173	Sterimol/B1: 2.50411	Sterimol/B2: 2.82519	Sterimol/B3: 5.51441
Sterimol/B4: 6.03475	Sterimol/L: 13.0685

Surface and Volume Properties
Accessible surface: 438.187	Positive charged surface: 269.069	Negative charged surface: 169.118	Volume: 202.5
Hydrophobic surface: 241.833	Hydrophilic surface: 196.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01535109
ENAMINE-ZINC04218218