PUBCHEM-ZINC03653639

MMsINC code: MMs03034806

• Type: Neutral
• Formula: C₄H₉O₅P
• SMILES: P(OCC)(O)(=O)CC(O)=O
• InChI: InChI=1/C4H9O5P/c1-2-9-10(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=-30.7046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.085 g/mol
• logS: 0.41075
• SlogP: -0.7773
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946865
• Sterimol/B1: 2.68451
• Sterimol/B2: 2.96687
• Sterimol/B3: 3.89424
• Sterimol/B4: 3.99037
• Sterimol/L: 11.8884

Surface and Volume Properties

• Accessible surface: 344.43
• Positive charged surface: 211.193
• Negative charged surface: 133.237
• Volume: 134.875
• Hydrophobic surface: 147.822
• Hydrophilic surface: 196.608

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