MMsINC Database Search


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

MMsINC code: MMs03076617

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

O1Cc2c(-c3c(cc(O)c(O)c3O)C1)c(O)c(O)c(O)c2

InChI:

InChI=1/C14H12O7/c15-7-1-5-3-21-4-6-2-8(16)12(18)14(20)10(6)9(5)13(19)11(7)17/h1-2,15-20H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.869 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -1.87816	SlogP: 2.1502	Reactive groups: 0

Topological Properties
Globularity: 0.12876	Sterimol/B1: 2.88149	Sterimol/B2: 3.66151	Sterimol/B3: 3.7016
Sterimol/B4: 5.16897	Sterimol/L: 13.2918

Surface and Volume Properties
Accessible surface: 462.981	Positive charged surface: 323.267	Negative charged surface: 139.433	Volume: 239.25
Hydrophobic surface: 162.076	Hydrophilic surface: 300.905

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.