MMsINC Database Search


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

MMsINC code: MMs00016765

Type: Ionized
Formula: C₅H₉O₈P-2

SMILES:

P(OCC1OC(O)C(O)C1O)(=O)([O-])[O-]

InChI:

InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.02553 kcal/mol

Physical Properties
Molecular Weight: 228.093 g/mol	logS: 1.11679	SlogP: -4.7995	Reactive groups: 0

Topological Properties
Globularity: 0.14976	Sterimol/B1: 2.42321	Sterimol/B2: 2.7498	Sterimol/B3: 3.67294
Sterimol/B4: 5.01447	Sterimol/L: 11.0849

Surface and Volume Properties
Accessible surface: 349.364	Positive charged surface: 177.079	Negative charged surface: 172.285	Volume: 157.25
Hydrophobic surface: 104.825	Hydrophilic surface: 244.539

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

MMs00016764
ACROSORGANICS-ZINC04228241