PUBCHEM-ZINC05828299

MMsINC code: MMs03403839

• Type: Neutral
• Formula: C₂H₅O₅P
• SMILES: P(OCC=O)(O)(O)=O
• InChI: InChI=1/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)

Potential Energy
Epot(MMFF94)=-64.5615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.031 g/mol
• logS: 0.79187
• SlogP: -1.7756
• Reactive groups: 1

Topological Properties

• Globularity: 0.143257
• Sterimol/B1: 2.60653
• Sterimol/B2: 3.09508
• Sterimol/B3: 3.19016
• Sterimol/B4: 3.25485
• Sterimol/L: 9.78665

Surface and Volume Properties

• Accessible surface: 285.345
• Positive charged surface: 157.958
• Negative charged surface: 127.387
• Volume: 97.75
• Hydrophobic surface: 62.5749
• Hydrophilic surface: 222.7701

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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