MMsINC Database Search


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

MMsINC code: MMs03083180

Type: Ionized
Formula: C₆H₁₁O₇-

SMILES:

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

InChI:

InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5463 kcal/mol

Physical Properties
Molecular Weight: 195.147 g/mol	logS: 1.16587	SlogP: -4.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0743435	Sterimol/B1: 2.90798	Sterimol/B2: 2.97616	Sterimol/B3: 2.99755
Sterimol/B4: 4.22162	Sterimol/L: 11.9726

Surface and Volume Properties
Accessible surface: 342.49	Positive charged surface: 205.247	Negative charged surface: 137.243	Volume: 152.875
Hydrophobic surface: 113.785	Hydrophilic surface: 228.705

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03083179
PUBCHEM-ZINC03876030