MAYBRIDGE-ZINC04321883

MMsINC code: MMs02165317

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=55.6123 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: 0.0744944
• Sterimol/B1: 2.37601
• Sterimol/B2: 3.1906
• Sterimol/B3: 5.30076
• Sterimol/B4: 9.02879
• Sterimol/L: 17.8726

Surface and Volume Properties

• Accessible surface: 660.207
• Positive charged surface: 417.741
• Negative charged surface: 242.466
• Volume: 360.125
• Hydrophobic surface: 437.819
• Hydrophilic surface: 222.388

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