MMsINC Database Search


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

MMsINC code: MMs02458643

Type: Neutral
Formula: C₇H₇NO₅

SMILES:

Oc1c(O)c(O)ccc1C(=O)NO

InChI:

InChI=1/C7H7NO5/c9-4-2-1-3(7(12)8-13)5(10)6(4)11/h1-2,9-11,13H,(H,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.324 kcal/mol

Physical Properties
Molecular Weight: 185.135 g/mol	logS: -0.35454	SlogP: -0.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0119269	Sterimol/B1: 2.097	Sterimol/B2: 2.32307	Sterimol/B3: 2.99102
Sterimol/B4: 5.39426	Sterimol/L: 11.3904

Surface and Volume Properties
Accessible surface: 345.885	Positive charged surface: 204.481	Negative charged surface: 141.404	Volume: 146.75
Hydrophobic surface: 95.5046	Hydrophilic surface: 250.3804

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.