MMsINC Database Search


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

MMsINC code: MMs00487574

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

o1cccc1C(=O)c1c2cc(O)ccc2oc1

InChI:

InChI=1/C13H8O4/c14-8-3-4-11-9(6-8)10(7-17-11)13(15)12-2-1-5-16-12/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2178 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -4.29264	SlogP: 2.9624	Reactive groups: 0

Topological Properties
Globularity: 0.00214073	Sterimol/B1: 2.13642	Sterimol/B2: 2.23313	Sterimol/B3: 3.35427
Sterimol/B4: 4.44234	Sterimol/L: 13.9525

Surface and Volume Properties
Accessible surface: 415.839	Positive charged surface: 198.361	Negative charged surface: 212.465	Volume: 203.125
Hydrophobic surface: 318.005	Hydrophilic surface: 97.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.