MMsINC Database Search


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

MDPI-ZINC03847160

MMsINC code: MMs02180598

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1ccc(O)c(C)c1C(O)=O

InChI:

InChI=1/C8H8O4/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7028 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.79085	SlogP: 1.10442	Reactive groups: 0

Topological Properties
Globularity: 0.085667	Sterimol/B1: 2.01248	Sterimol/B2: 2.80925	Sterimol/B3: 2.92979
Sterimol/B4: 6.74646	Sterimol/L: 9.46243

Surface and Volume Properties
Accessible surface: 339.273	Positive charged surface: 194.124	Negative charged surface: 145.149	Volume: 147.375
Hydrophobic surface: 165.226	Hydrophilic surface: 174.047

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

MMs02180599
MDPI-ZINC03847160