NCID-ZINC01865662

MMsINC code: MMs02375013

• Type: Ionized
• Formula: C₈H₁₂NO₈P-2
• SMILES: P(OCC)(O)(=O)CC(=O)NC(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C8H14NO8P/c1-2-17-18(15,16)4-6(10)9-5(8(13)14)3-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-33.1764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.157 g/mol
• logS: -0.16048
• SlogP: -4.4872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864086
• Sterimol/B1: 2.46351
• Sterimol/B2: 3.57181
• Sterimol/B3: 4.71191
• Sterimol/B4: 5.12277
• Sterimol/L: 14.777

Surface and Volume Properties

• Accessible surface: 455.997
• Positive charged surface: 234.02
• Negative charged surface: 221.976
• Volume: 217.625
• Hydrophobic surface: 185.808
• Hydrophilic surface: 270.189

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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