PUBCHEM-ZINC03869897

MMsINC code: MMs03079032

• Type: Ionized
• Formula: C₄H₆O₈P-3
• SMILES: P(OCC(O)C(O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=30.1717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 213.058 g/mol
• logS: 0.83017
• SlogP: -5.7668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861771
• Sterimol/B1: 2.8737
• Sterimol/B2: 3.07348
• Sterimol/B3: 3.43841
• Sterimol/B4: 3.68758
• Sterimol/L: 11.847

Surface and Volume Properties

• Accessible surface: 345.548
• Positive charged surface: 121.215
• Negative charged surface: 224.334
• Volume: 142.25
• Hydrophobic surface: 61.7691
• Hydrophilic surface: 283.7789

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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