NCID-ZINC01673627

MMsINC code: MMs02309469

• Type: Neutral
• Formula: C₄H₁₁O₄P
• SMILES: P(OC(CC)C)(O)(O)=O
• InChI: InChI=1/C4H11O4P/c1-3-4(2)8-9(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-68.4693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.102 g/mol
• logS: -0.03177
• SlogP: -0.176
• Reactive groups: 0

Topological Properties

• Globularity: 0.145683
• Sterimol/B1: 2.08576
• Sterimol/B2: 2.61097
• Sterimol/B3: 3.00465
• Sterimol/B4: 5.86531
• Sterimol/L: 9.22591

Surface and Volume Properties

• Accessible surface: 327.265
• Positive charged surface: 200.803
• Negative charged surface: 126.462
• Volume: 132.25
• Hydrophobic surface: 146.276
• Hydrophilic surface: 180.989

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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