NCID-ZINC05575424

MMsINC code: MMs02477443

• Type: Neutral
• Formula: C₃H₅O₈P
• SMILES: P(OC(C(O)=O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C3H5O8P/c4-2(5)1(3(6)7)11-12(8,9)10/h1H,(H,4,5)(H,6,7)(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-66.6217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.039 g/mol
• logS: 0.83274
• SlogP: -2.4367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956689
• Sterimol/B1: 2.85038
• Sterimol/B2: 3.06257
• Sterimol/B3: 3.74121
• Sterimol/B4: 3.80058
• Sterimol/L: 9.9282

Surface and Volume Properties

• Accessible surface: 336.348
• Positive charged surface: 158.788
• Negative charged surface: 177.56
• Volume: 129.75
• Hydrophobic surface: 11.6385
• Hydrophilic surface: 324.7095

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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