PUBCHEM-ZINC03870148

MMsINC code: MMs03079291

• Type: Ionized
• Formula: C₄H₈NO₇P-2
• SMILES: P(OCC(O)C([NH3+])C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=-31.0433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 213.082 g/mol
• logS: 0.96066
• SlogP: -6.5172
• Reactive groups: 0

Topological Properties

• Globularity: 0.138376
• Sterimol/B1: 2.59335
• Sterimol/B2: 3.26225
• Sterimol/B3: 3.44058
• Sterimol/B4: 4.0503
• Sterimol/L: 11.3524

Surface and Volume Properties

• Accessible surface: 342.31
• Positive charged surface: 152.088
• Negative charged surface: 190.222
• Volume: 146
• Hydrophobic surface: 63.0927
• Hydrophilic surface: 279.2173

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 5
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1