PUBCHEM-ZINC03869934

MMsINC code: MMs03079078

• Type: Ionized
• Formula: C₃H₄O₇P-3
• SMILES: P(OCC(O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1

Potential Energy
Epot(MMFF94)=30.87 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.032 g/mol
• logS: 0.62763
• SlogP: -5.1277
• Reactive groups: 0

Topological Properties

• Globularity: 0.116654
• Sterimol/B1: 3.09211
• Sterimol/B2: 3.26552
• Sterimol/B3: 3.52986
• Sterimol/B4: 3.54681
• Sterimol/L: 10.4875

Surface and Volume Properties

• Accessible surface: 314.51
• Positive charged surface: 99.1587
• Negative charged surface: 215.351
• Volume: 117.375
• Hydrophobic surface: 50.3791
• Hydrophilic surface: 264.1309

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 5
• 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