MMsINC Database Search


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

MMsINC code: MMs03804565

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O(CC(O)=O)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C15H12O5/c16-13-8-11(20-9-14(17)18)6-7-12(13)15(19)10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1528 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -3.14196	SlogP: 2.0866	Reactive groups: 0

Topological Properties
Globularity: 0.0821479	Sterimol/B1: 2.80314	Sterimol/B2: 3.71549	Sterimol/B3: 3.97136
Sterimol/B4: 5.60013	Sterimol/L: 16.6289

Surface and Volume Properties
Accessible surface: 498.374	Positive charged surface: 272.326	Negative charged surface: 226.048	Volume: 246
Hydrophobic surface: 313.689	Hydrophilic surface: 184.685

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03804566
PUBCHEM-ZINC06574832