PUBCHEM-ZINC03652351

MMsINC code: MMs03034450

• Type: Neutral
• Formula: C₄H₉O₄P
• SMILES: P(OCC1CC1)(O)(O)=O
• InChI: InChI=1/C4H9O4P/c5-9(6,7)8-3-4-1-2-4/h4H,1-3H2,(H2,5,6,7)

Potential Energy
Epot(MMFF94)=-59.0057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.086 g/mol
• logS: 0.19571
• SlogP: -0.5645
• Reactive groups: 0

Topological Properties

• Globularity: 0.111751
• Sterimol/B1: 2.56525
• Sterimol/B2: 2.76076
• Sterimol/B3: 3.21036
• Sterimol/B4: 3.70162
• Sterimol/L: 10.7959

Surface and Volume Properties

• Accessible surface: 330.544
• Positive charged surface: 193.533
• Negative charged surface: 137.011
• Volume: 126.5
• Hydrophobic surface: 128.752
• Hydrophilic surface: 201.792

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1