MMsINC Database Search


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MMsINC code: MMs03078963

Type: Ionized
Formula: C₅H₉O₇P-2

SMILES:

P(OCC1OC(O)CC1O)(=O)([O-])[O-]

InChI:

InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.416697 kcal/mol

Physical Properties
Molecular Weight: 212.094 g/mol	logS: 0.71248	SlogP: -3.7703	Reactive groups: 0

Topological Properties
Globularity: 0.182019	Sterimol/B1: 2.35292	Sterimol/B2: 3.12393	Sterimol/B3: 3.85305
Sterimol/B4: 4.45069	Sterimol/L: 10.6679

Surface and Volume Properties
Accessible surface: 353.959	Positive charged surface: 179.615	Negative charged surface: 174.344	Volume: 153.5
Hydrophobic surface: 131.38	Hydrophilic surface: 222.579

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

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:

MMs03078962
PUBCHEM-ZINC03869832