NCID-ZINC01673630

MMsINC code: MMs02309473

• Type: Neutral
• Formula: C₅H₁₃O₄P
• SMILES: P(OCC(C)C)(OC)(O)=O
• InChI: InChI=1/C5H13O4P/c1-5(2)4-9-10(6,7)8-3/h5H,4H2,1-3H3,(H,6,7)

Potential Energy
Epot(MMFF94)=-35.2883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.129 g/mol
• logS: -0.25151
• SlogP: 0.3356
• Reactive groups: 0

Topological Properties

• Globularity: 0.091119
• Sterimol/B1: 2.92938
• Sterimol/B2: 3.0059
• Sterimol/B3: 3.60529
• Sterimol/B4: 4.22941
• Sterimol/L: 12.0332

Surface and Volume Properties

• Accessible surface: 368.479
• Positive charged surface: 263.611
• Negative charged surface: 104.868
• Volume: 151.25
• Hydrophobic surface: 234.09
• Hydrophilic surface: 134.389

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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