NCID-ZINC01530409

MMsINC code: MMs02218794

• Type: Ionized
• Formula: C₄H₄O₇P-
• SMILES: P(OC(C(=O)[O-])=C)(O)(=O)C(O)=O
• InChI: InChI=1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=31.1676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.043 g/mol
• logS: -0.01429
• SlogP: -1.9402
• Reactive groups: 1

Topological Properties

• Globularity: 0.114342
• Sterimol/B1: 2.75768
• Sterimol/B2: 3.22831
• Sterimol/B3: 3.30981
• Sterimol/B4: 5.38343
• Sterimol/L: 10.7539

Surface and Volume Properties

• Accessible surface: 339.27
• Positive charged surface: 122.795
• Negative charged surface: 216.476
• Volume: 135.375
• Hydrophobic surface: 34.3843
• Hydrophilic surface: 304.8857

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1