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MMsINC code: MMs02813014

Type: Ionized
Formula: C₄H₇O₇P-2

SMILES:

P(OCC(O)C(=O)CO)(=O)([O-])[O-]

InChI:

InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.7968 kcal/mol

Physical Properties
Molecular Weight: 198.067 g/mol	logS: 0.75511	SlogP: -4.3162	Reactive groups: 1

Topological Properties
Globularity: 0.22068	Sterimol/B1: 2.55165	Sterimol/B2: 2.96126	Sterimol/B3: 3.03458
Sterimol/B4: 5.62993	Sterimol/L: 9.22966

Surface and Volume Properties
Accessible surface: 320.742	Positive charged surface: 139.721	Negative charged surface: 181.021	Volume: 137.5
Hydrophobic surface: 98.6575	Hydrophilic surface: 222.0845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02813013
PUBCHEM-ZINC01529713