MAYBRIDGE-ZINC04321882

MMsINC code: MMs02165315

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-5-13(4)16(18(23)24)20-17(22)15(12(2)3)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t13-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=63.2656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -3.75296
• SlogP: 2.8193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612259
• Sterimol/B1: 2.33899
• Sterimol/B2: 3.267
• Sterimol/B3: 4.45964
• Sterimol/B4: 8.1297
• Sterimol/L: 19.191

Surface and Volume Properties

• Accessible surface: 663.833
• Positive charged surface: 428.368
• Negative charged surface: 235.465
• Volume: 360.625
• Hydrophobic surface: 446.304
• Hydrophilic surface: 217.529

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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