PUBCHEM-ZINC06468500

MMsINC code: MMs03750131

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₈
• SMILES: O1C(C(NC(=O)C(N)Cc2ccc(O)cc2)C(O)=O)C(O)C(O)C(O)C1C
• InChI: InChI=1/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10-,11+,12-,13+,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=118.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.385 g/mol
• logS: -0.9288
• SlogP: -2.29863
• Reactive groups: 0

Topological Properties

• Globularity: 0.113867
• Sterimol/B1: 2.14664
• Sterimol/B2: 3.34586
• Sterimol/B3: 6.36166
• Sterimol/B4: 6.87444
• Sterimol/L: 15.3285

Surface and Volume Properties

• Accessible surface: 619.091
• Positive charged surface: 407.844
• Negative charged surface: 211.247
• Volume: 341.125
• Hydrophobic surface: 296.555
• Hydrophilic surface: 322.536

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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