MMsINC Database Search


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

MMsINC code: MMs02053544

Type: Neutral
Formula: C₉H₈O₄

SMILES:

Oc1cc(ccc1O)\C=C/C(O)=O

InChI:

InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2566 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.1362	SlogP: 1.1956	Reactive groups: 0

Topological Properties
Globularity: 0.0740923	Sterimol/B1: 2.097	Sterimol/B2: 3.22316	Sterimol/B3: 3.47521
Sterimol/B4: 4.57891	Sterimol/L: 10.8526

Surface and Volume Properties
Accessible surface: 353.838	Positive charged surface: 211.517	Negative charged surface: 142.321	Volume: 159.75
Hydrophobic surface: 176.526	Hydrophilic surface: 177.312

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.