PUBCHEM-ZINC05973036

MMsINC code: MMs03468539

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC=C(C(=O)NCCCCCC)C1=O
• InChI: InChI=1/C17H26N2O6/c1-2-3-4-5-8-18-15(23)11-7-6-9-19(16(11)24)17-14(22)13(21)12(10-20)25-17/h6-7,9,12-14,17,20-22H,2-5,8,10H2,1H3,(H,18,23)/t12-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=72.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.403 g/mol
• logS: -2.40574
• SlogP: -0.5958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461843
• Sterimol/B1: 2.76984
• Sterimol/B2: 4.19475
• Sterimol/B3: 4.7787
• Sterimol/B4: 8.16485
• Sterimol/L: 19.2467

Surface and Volume Properties

• Accessible surface: 648.947
• Positive charged surface: 465.342
• Negative charged surface: 183.604
• Volume: 335.625
• Hydrophobic surface: 409.241
• Hydrophilic surface: 239.706

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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