NCID-ZINC01756826

MMsINC code: MMs02365110

• Type: Neutral
• Formula: C₆H₁₀NO₈P
• SMILES: P(O)(O)(=O)CC(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-40.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.119 g/mol
• logS: 1.03281
• SlogP: -2.862
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997461
• Sterimol/B1: 2.96812
• Sterimol/B2: 3.57155
• Sterimol/B3: 4.57106
• Sterimol/B4: 5.03937
• Sterimol/L: 11.7288

Surface and Volume Properties

• Accessible surface: 414.976
• Positive charged surface: 234.44
• Negative charged surface: 180.536
• Volume: 186.875
• Hydrophobic surface: 87.0511
• Hydrophilic surface: 327.9249

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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