CHEMDIV-ZINC04426256

MMsINC code: MMs00935278

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=107.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -5.74252
• SlogP: 3.65627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651739
• Sterimol/B1: 3.33564
• Sterimol/B2: 4.06904
• Sterimol/B3: 5.18486
• Sterimol/B4: 7.30941
• Sterimol/L: 17.3346

Surface and Volume Properties

• Accessible surface: 687.417
• Positive charged surface: 415.772
• Negative charged surface: 268.776
• Volume: 386.375
• Hydrophobic surface: 462.371
• Hydrophilic surface: 225.046

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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