MMsINC Database Search


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

MMsINC code: MMs00499756

Type: Ionized
Formula: C₁₁H₁₁N₂O₅-

SMILES:

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

InChI:

InChI=1/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1128 kcal/mol

Physical Properties
Molecular Weight: 251.218 g/mol	logS: -2.46681	SlogP: 0.0075	Reactive groups: 0

Topological Properties
Globularity: 0.155392	Sterimol/B1: 2.52654	Sterimol/B2: 3.40318	Sterimol/B3: 3.75883
Sterimol/B4: 7.74916	Sterimol/L: 12.5328

Surface and Volume Properties
Accessible surface: 445.611	Positive charged surface: 204.464	Negative charged surface: 241.148	Volume: 217.125
Hydrophobic surface: 242.405	Hydrophilic surface: 203.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00499755
CHEMBLOCK-ZINC00112630