AURORAFEINCHEMIE-ZINC02577323

MMsINC code: MMs00455076

• Type: Neutral
• Formula: C₅H₉O₅P
• SMILES: P(O)(=O)(CCC(=O)C(O)=O)C
• InChI: InChI=1/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=6.59099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.096 g/mol
• logS: 0.77925
• SlogP: -1.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589633
• Sterimol/B1: 2.71882
• Sterimol/B2: 2.76758
• Sterimol/B3: 3.27775
• Sterimol/B4: 4.11937
• Sterimol/L: 12.4444

Surface and Volume Properties

• Accessible surface: 356.008
• Positive charged surface: 203.583
• Negative charged surface: 152.425
• Volume: 144.75
• Hydrophobic surface: 115.628
• Hydrophilic surface: 240.38

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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