NCID-ZINC01576113

MMsINC code: MMs02234726

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=67.9788 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: 0.0759406
• Sterimol/B1: 2.64001
• Sterimol/B2: 2.88216
• Sterimol/B3: 5.05013
• Sterimol/B4: 7.96335
• Sterimol/L: 18.2251

Surface and Volume Properties

• Accessible surface: 662.658
• Positive charged surface: 424.48
• Negative charged surface: 238.178
• Volume: 359.875
• Hydrophobic surface: 431.642
• Hydrophilic surface: 231.016

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