PUBCHEM-ZINC03869689

MMsINC code: MMs03078803

• Type: Neutral
• Formula: C₆H₁₄O₁₂P₂
• SMILES: P(OC1(OC(COP(O)(O)=O)C(O)C1O)CO)(O)(O)=O
• InChI: InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-67.7792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.114 g/mol
• logS: 1.49956
• SlogP: -5.1262
• Reactive groups: 0

Topological Properties

• Globularity: 0.290492
• Sterimol/B1: 3.02529
• Sterimol/B2: 3.75716
• Sterimol/B3: 5.84728
• Sterimol/B4: 5.97804
• Sterimol/L: 12.1826

Surface and Volume Properties

• Accessible surface: 492.096
• Positive charged surface: 292.189
• Negative charged surface: 199.907
• Volume: 230.875
• Hydrophobic surface: 81.2449
• Hydrophilic surface: 410.8511

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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