NCID-ZINC05851376

MMsINC code: MMs02507961

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₈
• SMILES: O(Cc1ccccc1)C(=O)N(CC(O)C(NC(=O)C)C(O)C=O)CC(OC)=O
• InChI: InChI=1/C18H24N2O8/c1-12(22)19-17(15(24)10-21)14(23)8-20(9-16(25)27-2)18(26)28-11-13-6-4-3-5-7-13/h3-7,10,14-15,17,23-24H,8-9,11H2,1-2H3,(H,19,22)/t14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=80.2129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.396 g/mol
• logS: -1.71741
• SlogP: -0.51
• Reactive groups: 1

Topological Properties

• Globularity: 0.0588589
• Sterimol/B1: 3.21248
• Sterimol/B2: 3.78965
• Sterimol/B3: 4.83835
• Sterimol/B4: 7.89364
• Sterimol/L: 17.7465

Surface and Volume Properties

• Accessible surface: 678.76
• Positive charged surface: 446.524
• Negative charged surface: 232.236
• Volume: 363
• Hydrophobic surface: 473.415
• Hydrophilic surface: 205.345

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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