PUBCHEM-ZINC03869563

MMsINC code: MMs03078665

• 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)=-29.0104 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: 0.101484
• Sterimol/B1: 2.88382
• Sterimol/B2: 3.53858
• Sterimol/B3: 3.82664
• Sterimol/B4: 3.97378
• Sterimol/L: 14.0647

Surface and Volume Properties

• Accessible surface: 442.018
• Positive charged surface: 232.292
• Negative charged surface: 209.726
• Volume: 194.25
• Hydrophobic surface: 50.5905
• Hydrophilic surface: 391.4275

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