PUBCHEM-ZINC05132041

MMsINC code: MMs03206998

• Type: Neutral
• Formula: C₆H₁₃O₁₀P
• SMILES: P(OCC(O)(C(O)C(O)CO)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-5.96248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.134 g/mol
• logS: 1.63874
• SlogP: -4.4447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941413
• Sterimol/B1: 2.79471
• Sterimol/B2: 3.4141
• Sterimol/B3: 4.07559
• Sterimol/B4: 4.77511
• Sterimol/L: 14.2457

Surface and Volume Properties

• Accessible surface: 435.103
• Positive charged surface: 255.267
• Negative charged surface: 179.836
• Volume: 199.5
• Hydrophobic surface: 79.9812
• Hydrophilic surface: 355.1218

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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