NCID-ZINC04887588

MMsINC code: MMs02412915

• Type: Neutral
• Formula: C₆H₁₃O₉P
• SMILES: P(OCC(O)C(O)C(O)CC(O)=O)(O)(O)=O
• InChI: InChI=1/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-25.5319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.135 g/mol
• logS: 1.55428
• SlogP: -3.4171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642808
• Sterimol/B1: 2.90036
• Sterimol/B2: 2.96068
• Sterimol/B3: 3.6576
• Sterimol/B4: 3.77427
• Sterimol/L: 15.4271

Surface and Volume Properties

• Accessible surface: 435.183
• Positive charged surface: 255.283
• Negative charged surface: 179.9
• Volume: 196.375
• Hydrophobic surface: 101.961
• Hydrophilic surface: 333.222

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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