NCID-ZINC05500728

MMsINC code: MMs02468631

• Type: Neutral
• Formula: C₃H₈NO₅P
• SMILES: P(OCC(O)=O)(O)(=O)CN
• InChI: InChI=1/C3H8NO5P/c4-2-10(7,8)9-1-3(5)6/h1-2,4H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=17.7058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.073 g/mol
• logS: 1.3411
• SlogP: -1.881
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887619
• Sterimol/B1: 3.12294
• Sterimol/B2: 3.13933
• Sterimol/B3: 3.29144
• Sterimol/B4: 3.7569
• Sterimol/L: 11.7719

Surface and Volume Properties

• Accessible surface: 338.321
• Positive charged surface: 216.703
• Negative charged surface: 121.618
• Volume: 127.625
• Hydrophobic surface: 88.9752
• Hydrophilic surface: 249.3458

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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