PUBCHEM-ZINC04763692

MMsINC code: MMs03167979

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C18H26N2O5/c1-5-12(2)15(16(21)19-13(3)17(22)24-4)20-18(23)25-11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3,(H,19,21)(H,20,23)/t12-,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=67.7472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.76175
• SlogP: 2.2716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608726
• Sterimol/B1: 2.46713
• Sterimol/B2: 3.54974
• Sterimol/B3: 5.63976
• Sterimol/B4: 6.19565
• Sterimol/L: 20.0738

Surface and Volume Properties

• Accessible surface: 647.845
• Positive charged surface: 432.141
• Negative charged surface: 215.705
• Volume: 345
• Hydrophobic surface: 490.049
• Hydrophilic surface: 157.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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