PUBCHEM-ZINC05975495

MMsINC code: MMs03470992

• Type: Neutral
• Formula: C₅H₁₂NO₉P
• SMILES: P(OCC(O)C(O)C(O)C(=O)NO)(O)(O)=O
• InChI: InChI=1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4-/m0/s1

Potential Energy
Epot(MMFF94)=8.57888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.123 g/mol
• logS: 1.35009
• SlogP: -4.3864
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721678
• Sterimol/B1: 3.06651
• Sterimol/B2: 3.40215
• Sterimol/B3: 3.52453
• Sterimol/B4: 4.1317
• Sterimol/L: 14.4224

Surface and Volume Properties

• Accessible surface: 429.387
• Positive charged surface: 238.942
• Negative charged surface: 190.444
• Volume: 187.25
• Hydrophobic surface: 68.5387
• Hydrophilic surface: 360.8483

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