NCID-ZINC01576112

MMsINC code: MMs02234724

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-12(2)10-15(17(22)21-16(13(3)4)18(23)24)20-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=59.7511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.06641
• SlogP: 2.8193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603539
• Sterimol/B1: 2.05339
• Sterimol/B2: 3.35193
• Sterimol/B3: 4.79155
• Sterimol/B4: 8.66751
• Sterimol/L: 18.7118

Surface and Volume Properties

• Accessible surface: 668.485
• Positive charged surface: 426.127
• Negative charged surface: 242.358
• Volume: 360.5
• Hydrophobic surface: 441.447
• Hydrophilic surface: 227.038

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