BACHEM-ZINC02556558

MMsINC code: MMs00483700

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=103.303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -4.64871
• SlogP: 2.93444
• Reactive groups: 0

Topological Properties

• Globularity: 0.183359
• Sterimol/B1: 2.86568
• Sterimol/B2: 4.23994
• Sterimol/B3: 5.81419
• Sterimol/B4: 7.44411
• Sterimol/L: 15.2272

Surface and Volume Properties

• Accessible surface: 681.406
• Positive charged surface: 415.919
• Negative charged surface: 265.487
• Volume: 401.5
• Hydrophobic surface: 496.334
• Hydrophilic surface: 185.072

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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