MMsINC Database Search


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

MMsINC code: MMs00004214

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1c2c(CC(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0477 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.73669	SlogP: 1.64157	Reactive groups: 0

Topological Properties
Globularity: 0.0708225	Sterimol/B1: 2.49366	Sterimol/B2: 3.65785	Sterimol/B3: 4.38412
Sterimol/B4: 5.51256	Sterimol/L: 14.6741

Surface and Volume Properties
Accessible surface: 495.624	Positive charged surface: 325.297	Negative charged surface: 170.328	Volume: 252.375
Hydrophobic surface: 259.949	Hydrophilic surface: 235.675

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.