MMsINC Database Search


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

MMsINC code: MMs02267381

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

O1c2cc(ccc2OC1)\C=C(/C(C(O)=O)C)\C(O)=O

InChI:

InChI=1/C13H12O6/c1-7(12(14)15)9(13(16)17)4-8-2-3-10-11(5-8)19-6-18-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/b9-4-/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5157 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -1.90432	SlogP: 1.604	Reactive groups: 0

Topological Properties
Globularity: 0.087771	Sterimol/B1: 2.97504	Sterimol/B2: 3.65272	Sterimol/B3: 3.83634
Sterimol/B4: 4.48445	Sterimol/L: 13.3099

Surface and Volume Properties
Accessible surface: 451.435	Positive charged surface: 295.391	Negative charged surface: 156.043	Volume: 230.25
Hydrophobic surface: 241.146	Hydrophilic surface: 210.289

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02267382
NCID-ZINC01618671