PUBCHEM-ZINC03647400

MMsINC code: MMs03033172

• Type: Ionized
• Formula: C₃H₉NO₃P+
• SMILES: P(O)(O)(=O)C1([NH3+])CC1
• InChI: InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-15.3373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.083 g/mol
• logS: 0.80367
• SlogP: -2.1741
• Reactive groups: 0

Topological Properties

• Globularity: 0.341191
• Sterimol/B1: 2.21829
• Sterimol/B2: 2.71969
• Sterimol/B3: 3.62163
• Sterimol/B4: 4.43702
• Sterimol/L: 7.87729

Surface and Volume Properties

• Accessible surface: 288.479
• Positive charged surface: 179.018
• Negative charged surface: 109.46
• Volume: 114.625
• Hydrophobic surface: 63.7001
• Hydrophilic surface: 224.7789

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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