MMsINC Database Search


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

MMsINC code: MMs03078442

Type: Ionized
Formula: C₆H₆O₇-2

SMILES:

OC(C(O)C(=O)[O-])CC(=O)C(=O)[O-]

InChI:

InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9842 kcal/mol

Physical Properties
Molecular Weight: 190.107 g/mol	logS: 0.08869	SlogP: -4.8328	Reactive groups: 0

Topological Properties
Globularity: 0.110242	Sterimol/B1: 2.72648	Sterimol/B2: 2.86244	Sterimol/B3: 3.48596
Sterimol/B4: 3.79982	Sterimol/L: 11.9565

Surface and Volume Properties
Accessible surface: 339.422	Positive charged surface: 141.703	Negative charged surface: 197.719	Volume: 141.375
Hydrophobic surface: 60.8597	Hydrophilic surface: 278.5623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03078441
PUBCHEM-ZINC03869313