MMsINC Database Search


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

MMsINC code: MMs01112366

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

o1c(ccc1\C=C\C(O)=O)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H14O5/c1-2-20-16(19)12-5-3-11(4-6-12)14-9-7-13(21-14)8-10-15(17)18/h3-10H,2H2,1H3,(H,17,18)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3009 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.71579	SlogP: 3.2211	Reactive groups: 0

Topological Properties
Globularity: 0.00395811	Sterimol/B1: 2.37509	Sterimol/B2: 2.37609	Sterimol/B3: 4.30376
Sterimol/B4: 4.65315	Sterimol/L: 19.0875

Surface and Volume Properties
Accessible surface: 547.867	Positive charged surface: 309.918	Negative charged surface: 237.948	Volume: 270.25
Hydrophobic surface: 383.533	Hydrophilic surface: 164.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01112367
CHEMSTAR-ZINC04501706