BACHEM-ZINC03869281

MMsINC code: MMs00484607

• Type: Ionized
• Formula: C₃H₆NO₆P-2
• SMILES: P(OCC([NH3+])C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-58.3295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.056 g/mol
• logS: 0.75812
• SlogP: -5.8781
• Reactive groups: 0

Topological Properties

• Globularity: 0.170722
• Sterimol/B1: 2.48755
• Sterimol/B2: 3.03913
• Sterimol/B3: 3.12686
• Sterimol/B4: 4.45914
• Sterimol/L: 10.0532

Surface and Volume Properties

• Accessible surface: 306.213
• Positive charged surface: 127.556
• Negative charged surface: 178.657
• Volume: 123.5
• Hydrophobic surface: 53.8648
• Hydrophilic surface: 252.3482

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• Basic groups: 1
• 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