PUBCHEM-ZINC03869279

MMsINC code: MMs03078406

• Type: Ionized
• Formula: C₃H₂O₇P-3
• SMILES: P(OCC(=O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3

Potential Energy
Epot(MMFF94)=34.3536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.016 g/mol
• logS: 0.09374
• SlogP: -4.9195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756905
• Sterimol/B1: 3.09025
• Sterimol/B2: 3.09054
• Sterimol/B3: 3.12292
• Sterimol/B4: 3.73058
• Sterimol/L: 10.8812

Surface and Volume Properties

• Accessible surface: 304.593
• Positive charged surface: 76.584
• Negative charged surface: 228.009
• Volume: 112.75
• Hydrophobic surface: 28.5261
• Hydrophilic surface: 276.0669

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 5
• 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