PUBCHEM-ZINC06469303

MMsINC code: MMs03750847

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=133.76 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: 0.0813282
• Sterimol/B1: 3.0317
• Sterimol/B2: 4.31332
• Sterimol/B3: 4.36114
• Sterimol/B4: 5.8997
• Sterimol/L: 16.5087

Surface and Volume Properties

• Accessible surface: 604.003
• Positive charged surface: 406.084
• Negative charged surface: 197.92
• Volume: 336.875
• Hydrophobic surface: 280.902
• Hydrophilic surface: 323.101

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