MMsINC Database Search


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

MMsINC code: MMs02091519

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(ccc1O)C(=O)C

InChI:

InChI=1/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9818 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -0.97325	SlogP: 1.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0243175	Sterimol/B1: 2.38284	Sterimol/B2: 2.39682	Sterimol/B3: 3.86896
Sterimol/B4: 3.9608	Sterimol/L: 10.627

Surface and Volume Properties
Accessible surface: 329.53	Positive charged surface: 189.871	Negative charged surface: 139.658	Volume: 141.75
Hydrophobic surface: 191.814	Hydrophilic surface: 137.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.