PUBCHEM-ZINC01850483

MMsINC code: MMs02825554

• Type: Neutral
• Formula: C₇H₁₁O₉P
• SMILES: P(O)(O)(=O)C(CCC(O)=O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-40.1972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.13 g/mol
• logS: 1.12585
• SlogP: -1.7432
• Reactive groups: 0

Topological Properties

• Globularity: 0.261754
• Sterimol/B1: 3.56815
• Sterimol/B2: 4.03674
• Sterimol/B3: 4.16581
• Sterimol/B4: 4.17721
• Sterimol/L: 12.7669

Surface and Volume Properties

• Accessible surface: 407.697
• Positive charged surface: 235.293
• Negative charged surface: 172.404
• Volume: 194.25
• Hydrophobic surface: 66.8953
• Hydrophilic surface: 340.8017

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1