PUBCHEM-ZINC05112713

MMsINC code: MMs03201135

• Type: Ionized
• Formula: C₄H₄O₇P-
• SMILES: P(O)(=O)(CC(=O)C(=O)[O-])C(O)=O
• InChI: InChI=1/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=19.4852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.043 g/mol
• logS: 0.34892
• SlogP: -2.8164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942569
• Sterimol/B1: 2.45686
• Sterimol/B2: 3.08667
• Sterimol/B3: 3.77979
• Sterimol/B4: 4.1565
• Sterimol/L: 11.1666

Surface and Volume Properties

• Accessible surface: 325.184
• Positive charged surface: 120.726
• Negative charged surface: 204.459
• Volume: 132.125
• Hydrophobic surface: 30.0765
• Hydrophilic surface: 295.1075

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