NCID-ZINC01563934

MMsINC code: MMs02225680

• Type: Ionized
• Formula: C₆H₈NO₈P-2
• 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)/p-2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-37.8085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 253.103 g/mol
• logS: 0.51191
• SlogP: -5.5314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730308
• Sterimol/B1: 3.16131
• Sterimol/B2: 3.35608
• Sterimol/B3: 4.00012
• Sterimol/B4: 4.82442
• Sterimol/L: 12.953

Surface and Volume Properties

• Accessible surface: 409.185
• Positive charged surface: 168.418
• Negative charged surface: 240.767
• Volume: 179.75
• Hydrophobic surface: 86.8258
• Hydrophilic surface: 322.3592

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 4
• 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: 0