MMsINC Database Search


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

MMsINC code: MMs02542870

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1c(ccc1COc1c(cccc1OC)C=O)C(OC)=O

InChI:

InChI=1/C15H14O6/c1-18-12-5-3-4-10(8-16)14(12)20-9-11-6-7-13(21-11)15(17)19-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.69 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -3.54587	SlogP: 2.7327	Reactive groups: 1

Topological Properties
Globularity: 0.0183585	Sterimol/B1: 2.39728	Sterimol/B2: 2.53157	Sterimol/B3: 3.28368
Sterimol/B4: 8.26384	Sterimol/L: 15.7475

Surface and Volume Properties
Accessible surface: 541.734	Positive charged surface: 366.099	Negative charged surface: 175.635	Volume: 265.25
Hydrophobic surface: 413.87	Hydrophilic surface: 127.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.