PUBCHEM-ZINC05923898

MMsINC code: MMs03445335

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(CC)(c2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C18H22N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=197.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.38 g/mol
• logS: -2.20477
• SlogP: -1.7873
• Reactive groups: 0

Topological Properties

• Globularity: 0.380037
• Sterimol/B1: 1.969
• Sterimol/B2: 4.45844
• Sterimol/B3: 4.8165
• Sterimol/B4: 8.93477
• Sterimol/L: 12.0188

Surface and Volume Properties

• Accessible surface: 545.391
• Positive charged surface: 357.382
• Negative charged surface: 188.009
• Volume: 332.625
• Hydrophobic surface: 289.372
• Hydrophilic surface: 256.019

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1