NCID-ZINC01865662

MMsINC code: MMs02375012

• Type: Neutral
• Formula: C₈H₁₄NO₈P
• 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)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-12.6518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.173 g/mol
• logS: 0.36042
• SlogP: -1.8178
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493391
• Sterimol/B1: 2.55235
• Sterimol/B2: 4.0747
• Sterimol/B3: 4.10497
• Sterimol/B4: 5.52185
• Sterimol/L: 14.9312

Surface and Volume Properties

• Accessible surface: 485.887
• Positive charged surface: 300.117
• Negative charged surface: 185.77
• Volume: 225.875
• Hydrophobic surface: 192.287
• Hydrophilic surface: 293.6

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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: 1