NCID-ZINC04900917

MMsINC code: MMs02415295

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₈
• SMILES: O1C(CO)C(O)C(NC(=O)CNC(OCc2ccccc2)=O)C(O)C1OC
• InChI: InChI=1/C17H24N2O8/c1-25-16-15(23)13(14(22)11(8-20)27-16)19-12(21)7-18-17(24)26-9-10-5-3-2-4-6-10/h2-6,11,13-16,20,22-23H,7-9H2,1H3,(H,18,24)(H,19,21)/t11-,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=86.0247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.385 g/mol
• logS: -1.48763
• SlogP: -1.2506
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398369
• Sterimol/B1: 2.34879
• Sterimol/B2: 3.75772
• Sterimol/B3: 3.99415
• Sterimol/B4: 7.47005
• Sterimol/L: 20.7771

Surface and Volume Properties

• Accessible surface: 676.924
• Positive charged surface: 493.911
• Negative charged surface: 183.014
• Volume: 344.125
• Hydrophobic surface: 439.831
• Hydrophilic surface: 237.093

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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