NCID-ZINC05575424

MMsINC code: MMs02477444

• Type: Ionized
• Formula: C₃HO₈P-4
• 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)/p-4

Potential Energy
Epot(MMFF94)=83.0644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.007 g/mol
• logS: 0.1688
• SlogP: -6.3701
• Reactive groups: 0

Topological Properties

• Globularity: 0.235459
• Sterimol/B1: 2.61631
• Sterimol/B2: 3.3518
• Sterimol/B3: 3.62085
• Sterimol/B4: 3.63172
• Sterimol/L: 8.8238

Surface and Volume Properties

• Accessible surface: 311.339
• Positive charged surface: 46.1805
• Negative charged surface: 265.159
• Volume: 117
• Hydrophobic surface: 8.69637
• Hydrophilic surface: 302.64263

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 7
• 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