PUBCHEM-ZINC06691155

MMsINC code: MMs03838639

• Type: Neutral
• Formula: C₆H₁₄O₅P+
• SMILES: [P+](CCC(O)=O)(CO)(CO)CO
• InChI: InChI=1/C6H13O5P/c7-3-12(4-8,5-9)2-1-6(10)11/h7-9H,1-5H2/p+1

Potential Energy
Epot(MMFF94)=37.1647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.147 g/mol
• logS: 2.492
• SlogP: -0.6719
• Reactive groups: 0

Topological Properties

• Globularity: 0.252998
• Sterimol/B1: 3.06249
• Sterimol/B2: 3.64437
• Sterimol/B3: 4.79245
• Sterimol/B4: 4.79396
• Sterimol/L: 12.0046

Surface and Volume Properties

• Accessible surface: 388.008
• Positive charged surface: 294.735
• Negative charged surface: 93.2723
• Volume: 174.625
• Hydrophobic surface: 154.239
• Hydrophilic surface: 233.769

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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