PUBCHEM-ZINC03869561

MMsINC code: MMs03078661

• Type: Neutral
• Formula: C₆H₁₁O₁₀P
• SMILES: P(OCC(O)C(O)C(=O)C(O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5+/m1/s1

Potential Energy
Epot(MMFF94)=-26.3472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.118 g/mol
• logS: 1.10485
• SlogP: -4.2381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733202
• Sterimol/B1: 3.16521
• Sterimol/B2: 3.53023
• Sterimol/B3: 3.83808
• Sterimol/B4: 3.95222
• Sterimol/L: 14.4268

Surface and Volume Properties

• Accessible surface: 438.941
• Positive charged surface: 234.007
• Negative charged surface: 204.934
• Volume: 195.875
• Hydrophobic surface: 61.2813
• Hydrophilic surface: 377.6597

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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