PUBCHEM-ZINC05410761

MMsINC code: MMs03260306

• Type: Neutral
• Formula: C₃H₈NO₆P
• SMILES: P(OCCN(O)C=O)(O)(O)=O
• InChI: InChI=1/C3H8NO6P/c5-3-4(6)1-2-10-11(7,8)9/h3,6H,1-2H2,(H2,7,8,9)

Potential Energy
Epot(MMFF94)=-45.8554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.072 g/mol
• logS: 0.95218
• SlogP: -2.1269
• Reactive groups: 0

Topological Properties

• Globularity: 0.197425
• Sterimol/B1: 2.51168
• Sterimol/B2: 2.7977
• Sterimol/B3: 3.69801
• Sterimol/B4: 4.59859
• Sterimol/L: 10.1307

Surface and Volume Properties

• Accessible surface: 342.43
• Positive charged surface: 202.321
• Negative charged surface: 140.109
• Volume: 135.625
• Hydrophobic surface: 91.6229
• Hydrophilic surface: 250.8071

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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