MMsINC Database Search


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

MMsINC code: MMs00044595

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C)c1cc(O)c(cc1[N+](=O)[O-])C(=O)C

InChI:

InChI=1/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(15-2)4-8(6)12/h3-4,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3333 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.17581	SlogP: 1.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0230109	Sterimol/B1: 2.34578	Sterimol/B2: 2.5013	Sterimol/B3: 4.7871
Sterimol/B4: 5.08905	Sterimol/L: 12.2899

Surface and Volume Properties
Accessible surface: 386.236	Positive charged surface: 225.636	Negative charged surface: 160.6	Volume: 177.875
Hydrophobic surface: 228.7	Hydrophilic surface: 157.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.