MMsINC Database Search


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

MMsINC code: MMs03537959

Type: Neutral
Formula: C₉H₉NO₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(O)C(O)=O

InChI:

InChI=1/C9H9NO6/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,11-12H,4H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2379 kcal/mol

Physical Properties
Molecular Weight: 227.172 g/mol	logS: -1.64149	SlogP: 0.28837	Reactive groups: 0

Topological Properties
Globularity: 0.049805	Sterimol/B1: 2.48442	Sterimol/B2: 2.65008	Sterimol/B3: 3.34879
Sterimol/B4: 6.32608	Sterimol/L: 12.3062

Surface and Volume Properties
Accessible surface: 398.542	Positive charged surface: 197.229	Negative charged surface: 201.313	Volume: 182.625
Hydrophobic surface: 147.723	Hydrophilic surface: 250.819

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

Ions/Tautomers related molecules

MMs03537960
PUBCHEM-ZINC06091884