MMsINC Database Search


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

MMsINC code: MMs00602797

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

o1cccc1C(Oc1cc(OC(=O)c2occc2)ccc1)=O

InChI:

InChI=1/C16H10O6/c17-15(13-6-2-8-19-13)21-11-4-1-5-12(10-11)22-16(18)14-7-3-9-20-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0617 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -5.11614	SlogP: 3.311	Reactive groups: 0

Topological Properties
Globularity: 0.0518586	Sterimol/B1: 2.4976	Sterimol/B2: 3.29464	Sterimol/B3: 3.53394
Sterimol/B4: 7.63777	Sterimol/L: 16.5714

Surface and Volume Properties
Accessible surface: 546.392	Positive charged surface: 253.241	Negative charged surface: 293.151	Volume: 263
Hydrophobic surface: 446.528	Hydrophilic surface: 99.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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.