MMsINC Database Search


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

MMsINC code: MMs03289562

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=C/C(O)=O)/C)\C(O)=O

InChI:

InChI=1/C14H14O5/c1-9(7-13(15)16)12(14(17)18)8-10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,15,16)(H,17,18)/b9-7-,12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3307 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -2.75213	SlogP: 2.1941	Reactive groups: 0

Topological Properties
Globularity: 0.15446	Sterimol/B1: 2.66531	Sterimol/B2: 4.17826	Sterimol/B3: 4.265
Sterimol/B4: 6.73655	Sterimol/L: 14.2139

Surface and Volume Properties
Accessible surface: 473.627	Positive charged surface: 303.687	Negative charged surface: 169.94	Volume: 240.375
Hydrophobic surface: 318.008	Hydrophilic surface: 155.619

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03289563
PUBCHEM-ZINC05502537