PUBCHEM-ZINC04095926

MMsINC code: MMs03089630

• Type: Neutral
• Formula: C₃H₅O₆P
• SMILES: P(O)(O)(=O)CC(=O)C(O)=O
• InChI: InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

Potential Energy
Epot(MMFF94)=-36.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.041 g/mol
• logS: 0.75179
• SlogP: -2.2524
• Reactive groups: 0

Topological Properties

• Globularity: 0.104814
• Sterimol/B1: 2.38096
• Sterimol/B2: 2.84578
• Sterimol/B3: 3.60034
• Sterimol/B4: 3.84744
• Sterimol/L: 10.7335

Surface and Volume Properties

• Accessible surface: 308.101
• Positive charged surface: 153.98
• Negative charged surface: 154.121
• Volume: 116.75
• Hydrophobic surface: 37.3027
• Hydrophilic surface: 270.7983

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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