MMsINC Database Search


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

MMsINC code: MMs03541500

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1ccccc1C(O)C(O)=O

InChI:

InChI=1/C8H8O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8438 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.78979	SlogP: 0.6057	Reactive groups: 0

Topological Properties
Globularity: 0.143872	Sterimol/B1: 2.57608	Sterimol/B2: 2.62146	Sterimol/B3: 3.43328
Sterimol/B4: 5.09329	Sterimol/L: 9.94474

Surface and Volume Properties
Accessible surface: 333.99	Positive charged surface: 182.767	Negative charged surface: 151.222	Volume: 147.625
Hydrophobic surface: 170.797	Hydrophilic surface: 163.193

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

MMs03541501
PUBCHEM-ZINC06095423