PUBCHEM-ZINC05113578

MMsINC code: MMs03201796

• Type: Neutral
• Formula: C₃H₉O₅P
• SMILES: P(OCCCO)(O)(O)=O
• InChI: InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)

Potential Energy
Epot(MMFF94)=-69.3247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.074 g/mol
• logS: 0.82519
• SlogP: -1.5921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842239
• Sterimol/B1: 2.50061
• Sterimol/B2: 2.57393
• Sterimol/B3: 3.59199
• Sterimol/B4: 3.92575
• Sterimol/L: 11.7493

Surface and Volume Properties

• Accessible surface: 328.486
• Positive charged surface: 211.638
• Negative charged surface: 116.848
• Volume: 121.875
• Hydrophobic surface: 119.678
• Hydrophilic surface: 208.808

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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