NCID-ZINC05540045

MMsINC code: MMs02471460

• Type: Neutral
• Formula: C₁₃H₂₁N₂O₈P
• SMILES: P(OCC)(OCC)(=O)C1C(O)C(OC1CO)N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H21N2O8P/c1-3-21-24(20,22-4-2)11-8(7-16)23-12(10(11)18)15-6-5-9(17)14-13(15)19/h5-6,8,10-12,16,18H,3-4,7H2,1-2H3,(H,14,17,19)/t8-,10+,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=10.3928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.291 g/mol
• logS: -0.74945
• SlogP: -1.3055
• Reactive groups: 0

Topological Properties

• Globularity: 0.112024
• Sterimol/B1: 3.24053
• Sterimol/B2: 3.84557
• Sterimol/B3: 4.77365
• Sterimol/B4: 6.95193
• Sterimol/L: 16.6533

Surface and Volume Properties

• Accessible surface: 583.155
• Positive charged surface: 376.349
• Negative charged surface: 206.806
• Volume: 307.375
• Hydrophobic surface: 306.739
• Hydrophilic surface: 276.416

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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