PUBCHEM-ZINC05975507

MMsINC code: MMs03471004

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=0.849457 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: 0.0826081
• Sterimol/B1: 3.20093
• Sterimol/B2: 3.49265
• Sterimol/B3: 3.84624
• Sterimol/B4: 4.25783
• Sterimol/L: 14.3821

Surface and Volume Properties

• Accessible surface: 432.672
• Positive charged surface: 238.299
• Negative charged surface: 194.373
• Volume: 188.625
• Hydrophobic surface: 61.5866
• Hydrophilic surface: 371.0854

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