PUBCHEM-ZINC05134887

MMsINC code: MMs03209869

• Type: Neutral
• Formula: C₃H₇O₅P
• SMILES: P(OCC1OC1)(O)(O)=O
• InChI: InChI=1/C3H7O5P/c4-9(5,6)8-2-3-1-7-3/h3H,1-2H2,(H2,4,5,6)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-63.9647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.058 g/mol
• logS: 0.53294
• SlogP: -1.5757
• Reactive groups: 1

Topological Properties

• Globularity: 0.10172
• Sterimol/B1: 2.9611
• Sterimol/B2: 3.09917
• Sterimol/B3: 3.10663
• Sterimol/B4: 3.4646
• Sterimol/L: 10.8017

Surface and Volume Properties

• Accessible surface: 314.246
• Positive charged surface: 159.905
• Negative charged surface: 154.341
• Volume: 116
• Hydrophobic surface: 129.202
• Hydrophilic surface: 185.044

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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