MMsINC Database Search


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

MMsINC code: MMs02221735

Type: Ionized
Formula: C₁₁H₁₁N₂O₆-

SMILES:

O=C([O-])C([NH3+])C(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O6/c12-10(11(16)17)8(5-9(14)15)6-2-1-3-7(4-6)13(18)19/h1-4,8,10H,5,12H2,(H,14,15)(H,16,17)/p-1/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8252 kcal/mol

Physical Properties
Molecular Weight: 267.217 g/mol	logS: -2.14617	SlogP: -2.8212	Reactive groups: 0

Topological Properties
Globularity: 0.295834	Sterimol/B1: 2.40164	Sterimol/B2: 3.9469	Sterimol/B3: 4.60782
Sterimol/B4: 6.81485	Sterimol/L: 12.3663

Surface and Volume Properties
Accessible surface: 437.811	Positive charged surface: 184.022	Negative charged surface: 253.789	Volume: 223.375
Hydrophobic surface: 146.56	Hydrophilic surface: 291.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02221734
NCID-ZINC01558807