MMsINC Database Search


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

MMsINC code: MMs02813241

Type: Ionized
Formula: C₆H₇O₇-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3623 kcal/mol

Physical Properties
Molecular Weight: 191.115 g/mol	logS: 0.09809	SlogP: -4.4114	Reactive groups: 1

Topological Properties
Globularity: 0.201809	Sterimol/B1: 2.88591	Sterimol/B2: 3.21621	Sterimol/B3: 3.86927
Sterimol/B4: 4.37909	Sterimol/L: 10.6433

Surface and Volume Properties
Accessible surface: 342.797	Positive charged surface: 166.168	Negative charged surface: 176.63	Volume: 146.625
Hydrophobic surface: 61.8111	Hydrophilic surface: 280.9859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs02813240
PUBCHEM-ZINC01530153