NCID-ZINC05125105

MMsINC code: MMs02444218

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₉
• SMILES: O(C(=O)C)C1C(NC(=O)C)C(O)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C16H24N2O9/c1-6(19)17-11-13(24)12(18-7(2)20)15(26-9(4)22)16(27-10(5)23)14(11)25-8(3)21/h11-16,24H,1-5H3,(H,17,19)(H,18,20)/t11-,12-,13-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=68.7949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.373 g/mol
• logS: -1.14329
• SlogP: -1.8346
• Reactive groups: 0

Topological Properties

• Globularity: 0.298763
• Sterimol/B1: 2.21423
• Sterimol/B2: 3.31229
• Sterimol/B3: 6.13285
• Sterimol/B4: 9.41187
• Sterimol/L: 13.882

Surface and Volume Properties

• Accessible surface: 606.06
• Positive charged surface: 367.016
• Negative charged surface: 239.044
• Volume: 341.25
• Hydrophobic surface: 426.882
• Hydrophilic surface: 179.178

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 1