BACHEM-ZINC03869280

MMsINC code: MMs00484605

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-58.3287 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: 0.170756
• Sterimol/B1: 2.48729
• Sterimol/B2: 3.04058
• Sterimol/B3: 3.12667
• Sterimol/B4: 4.46041
• Sterimol/L: 10.0547

Surface and Volume Properties

• Accessible surface: 309.072
• Positive charged surface: 129.019
• Negative charged surface: 180.053
• Volume: 123.5
• Hydrophobic surface: 54.7836
• Hydrophilic surface: 254.2884

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