MMsINC Database Search


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

MMsINC code: MMs02334234

Type: Ionized
Formula: C₁₁H₉NO₆-2

SMILES:

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

InChI:

InChI=1/C11H11NO6/c13-10(14)5-8(6-11(15)16)7-2-1-3-9(4-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2978 kcal/mol

Physical Properties
Molecular Weight: 251.194 g/mol	logS: -2.36112	SlogP: -1.0416	Reactive groups: 0

Topological Properties
Globularity: 0.259836	Sterimol/B1: 2.3879	Sterimol/B2: 4.07527	Sterimol/B3: 4.84493
Sterimol/B4: 6.29173	Sterimol/L: 12.8376

Surface and Volume Properties
Accessible surface: 430.254	Positive charged surface: 157.61	Negative charged surface: 272.645	Volume: 208.875
Hydrophobic surface: 170.563	Hydrophilic surface: 259.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

Parent related molecule:

MMs02334233
NCID-ZINC01705737