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MMsINC code: MMs02896472

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

O(C(=O)c1ccccc1C(O)=O)CCOC(=O)C=C

InChI:

InChI=1/C13H12O6/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16/h2-6H,1,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8013 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -2.64041	SlogP: 1.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0341633	Sterimol/B1: 2.43735	Sterimol/B2: 3.65986	Sterimol/B3: 3.81685
Sterimol/B4: 5.62427	Sterimol/L: 14.9665

Surface and Volume Properties
Accessible surface: 506.433	Positive charged surface: 293.86	Negative charged surface: 212.573	Volume: 238.125
Hydrophobic surface: 314.302	Hydrophilic surface: 192.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02896473
PUBCHEM-ZINC02539596