MAYBRIDGE-ZINC04321880

MMsINC code: MMs02165311

• 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)=56.1828 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: 0.0514334
• Sterimol/B1: 3.32384
• Sterimol/B2: 3.61523
• Sterimol/B3: 4.29427
• Sterimol/B4: 6.6482
• Sterimol/L: 19.327

Surface and Volume Properties

• Accessible surface: 659.291
• Positive charged surface: 406.77
• Negative charged surface: 252.521
• Volume: 359.5
• Hydrophobic surface: 434.137
• Hydrophilic surface: 225.154

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