PUBCHEM-ZINC01532852

MMsINC code: MMs02813761

• Type: Neutral
• Formula: C₄H₁₀NO₆P
• SMILES: P(OCCC(N)C(O)=O)(O)(O)=O
• InChI: InChI=1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-51.0025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.099 g/mol
• logS: 0.93545
• SlogP: -2.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865047
• Sterimol/B1: 2.65231
• Sterimol/B2: 3.13456
• Sterimol/B3: 3.45626
• Sterimol/B4: 3.96934
• Sterimol/L: 12.1114

Surface and Volume Properties

• Accessible surface: 373.889
• Positive charged surface: 215.783
• Negative charged surface: 158.106
• Volume: 150.5
• Hydrophobic surface: 74.0862
• Hydrophilic surface: 299.8028

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• 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