PUBCHEM-ZINC04096359

MMsINC code: MMs03089879

• 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)=-6.3137 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: 0.107773
• Sterimol/B1: 2.89333
• Sterimol/B2: 3.17581
• Sterimol/B3: 4.38504
• Sterimol/B4: 4.88533
• Sterimol/L: 14.2324

Surface and Volume Properties

• Accessible surface: 438.967
• Positive charged surface: 258.39
• Negative charged surface: 180.577
• Volume: 199.25
• Hydrophobic surface: 77.1788
• Hydrophilic surface: 361.7882

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