MMsINC Database Search


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

MMsINC code: MMs02706304

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1c(ccc1CO)-c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3565 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -4.06611	SlogP: 2.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0148734	Sterimol/B1: 1.98968	Sterimol/B2: 2.38904	Sterimol/B3: 2.91988
Sterimol/B4: 9.53758	Sterimol/L: 15.5219

Surface and Volume Properties
Accessible surface: 548.61	Positive charged surface: 378.227	Negative charged surface: 170.382	Volume: 262.625
Hydrophobic surface: 394.621	Hydrophilic surface: 153.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.