PUBCHEM-ZINC03869868

MMsINC code: MMs03078997

• Type: Ionized
• Formula: C₃H₅O₆P-2
• SMILES: P(OCC(=O)CO)(=O)([O-])[O-]
• InChI: InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-2.59757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.041 g/mol
• logS: 0.55257
• SlogP: -3.6771
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799355
• Sterimol/B1: 2.1534
• Sterimol/B2: 3.01384
• Sterimol/B3: 3.15645
• Sterimol/B4: 3.91626
• Sterimol/L: 10.8432

Surface and Volume Properties

• Accessible surface: 310.3
• Positive charged surface: 127.959
• Negative charged surface: 182.34
• Volume: 116.5
• Hydrophobic surface: 84.0712
• Hydrophilic surface: 226.2288

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1