SIAL-ZINC04523257

MMsINC code: MMs03916765

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OCC(O)C(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-84.4341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.51565
• SlogP: -5.2836
• Reactive groups: 1

Topological Properties

• Globularity: 0.0566262
• Sterimol/B1: 3.13978
• Sterimol/B2: 3.30882
• Sterimol/B3: 3.95452
• Sterimol/B4: 4.79438
• Sterimol/L: 17.1321

Surface and Volume Properties

• Accessible surface: 519.974
• Positive charged surface: 275.047
• Negative charged surface: 244.926
• Volume: 237
• Hydrophobic surface: 92.1499
• Hydrophilic surface: 427.8241

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0