MMsINC Database Search


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

MMsINC code: MMs03213991

Type: Ionized
Formula: C₁₄H₁₀O₈-2

SMILES:

O(C(=O)c1ccc(cc1C(=O)[O-])C(=O)[O-])CCOC(=O)C=C

InChI:

InChI=1/C14H12O8/c1-2-11(15)21-5-6-22-14(20)9-4-3-8(12(16)17)7-10(9)13(18)19/h2-4,7H,1,5-6H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.093 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -3.13071	SlogP: -1.7004	Reactive groups: 0

Topological Properties
Globularity: 0.138329	Sterimol/B1: 2.47472	Sterimol/B2: 3.84275	Sterimol/B3: 5.64221
Sterimol/B4: 6.50227	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 537.067	Positive charged surface: 239.588	Negative charged surface: 297.479	Volume: 256.875
Hydrophobic surface: 258.982	Hydrophilic surface: 278.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs03213990
PUBCHEM-ZINC05157554