NCID-ZINC03873625

MMsINC code: MMs02381593

• Type: Neutral
• Formula: C₂H₆NO₆P
• SMILES: P(OCC(=O)NO)(O)(O)=O
• InChI: InChI=1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-36.7315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.045 g/mol
• logS: 0.74247
• SlogP: -2.4691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748716
• Sterimol/B1: 2.69059
• Sterimol/B2: 3.21218
• Sterimol/B3: 3.22964
• Sterimol/B4: 3.62883
• Sterimol/L: 11.6671

Surface and Volume Properties

• Accessible surface: 321.686
• Positive charged surface: 171.5
• Negative charged surface: 150.186
• Volume: 116.125
• Hydrophobic surface: 35.7665
• Hydrophilic surface: 285.9195

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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