MMsINC Database Search


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

MMsINC code: MMs03034646

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

Oc1c2c(ccc1)C(=O)C(CC(O)CC(O)=O)=C(C)C2=O

InChI:

InChI=1/C15H14O6/c1-7-10(5-8(16)6-12(18)19)15(21)9-3-2-4-11(17)13(9)14(7)20/h2-4,8,16-17H,5-6H2,1H3,(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2334 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.87109	SlogP: 1.3134	Reactive groups: 1

Topological Properties
Globularity: 0.0710254	Sterimol/B1: 2.16093	Sterimol/B2: 2.99609	Sterimol/B3: 4.05638
Sterimol/B4: 7.16707	Sterimol/L: 15.0692

Surface and Volume Properties
Accessible surface: 483.121	Positive charged surface: 278.673	Negative charged surface: 204.448	Volume: 254.375
Hydrophobic surface: 259.646	Hydrophilic surface: 223.475

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

MMs03034647
PUBCHEM-ZINC03652894