PUBCHEM-ZINC05883995

MMsINC code: MMs03427794

• Type: Neutral
• Formula: C₁₁H₂₀N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(N)C(O)=O
• InChI: InChI=1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=85.3381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.287 g/mol
• logS: 0.8351
• SlogP: -3.6414
• Reactive groups: 0

Topological Properties

• Globularity: 0.163962
• Sterimol/B1: 2.10772
• Sterimol/B2: 3.2303
• Sterimol/B3: 4.13162
• Sterimol/B4: 9.79279
• Sterimol/L: 12.4117

Surface and Volume Properties

• Accessible surface: 528.65
• Positive charged surface: 369.45
• Negative charged surface: 159.2
• Volume: 263.5
• Hydrophobic surface: 205.273
• Hydrophilic surface: 323.377

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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