PUBCHEM-ZINC03869682

MMsINC code: MMs03078792

• Type: Neutral
• Formula: C₆H₁₆O₁₈P₄
• SMILES: P(OC1C(OP(O)(O)=O)C(O)C(OP(O)(O)=O)C(O)C1OP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+

Potential Energy
Epot(MMFF94)=-245.828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.072 g/mol
• logS: 2.32554
• SlogP: -7.6474
• Reactive groups: 0

Topological Properties

• Globularity: 0.246191
• Sterimol/B1: 4.66732
• Sterimol/B2: 4.72648
• Sterimol/B3: 6.49358
• Sterimol/B4: 6.54851
• Sterimol/L: 13.0169

Surface and Volume Properties

• Accessible surface: 604.188
• Positive charged surface: 298.12
• Negative charged surface: 306.068
• Volume: 315.625
• Hydrophobic surface: 48.6872
• Hydrophilic surface: 555.5008

Pharmacophoric Properties

• Hydrogen bond donors: 14
• Hydrogen bond acceptors: 18
• 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: 3
• Oprea's lead like rule: 0