MICROSOURCE-ZINC03872713

MMsINC code: MMs02188185

• Type: Ionized
• Formula: C₃H₇NO₅P-
• SMILES: P(O)(O)(=O)CNCC(=O)[O-]
• InChI: InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=7.71285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.065 g/mol
• logS: 1.35025
• SlogP: -3.6091
• Reactive groups: 0

Topological Properties

• Globularity: 0.183222
• Sterimol/B1: 2.79918
• Sterimol/B2: 2.94485
• Sterimol/B3: 3.41002
• Sterimol/B4: 3.52736
• Sterimol/L: 10.8706

Surface and Volume Properties

• Accessible surface: 314.452
• Positive charged surface: 160.006
• Negative charged surface: 154.446
• Volume: 123.875
• Hydrophobic surface: 75.6459
• Hydrophilic surface: 238.8061

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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