PUBCHEM-ZINC03873591

MMsINC code: MMs03081989

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C(CC(C)C)CC(=O)NO)C(=O)NC
• InChI: InChI=1/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=100.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.457 g/mol
• logS: -3.40865
• SlogP: 1.02627
• Reactive groups: 0

Topological Properties

• Globularity: 0.199635
• Sterimol/B1: 2.1901
• Sterimol/B2: 3.92099
• Sterimol/B3: 6.43877
• Sterimol/B4: 10.8459
• Sterimol/L: 15.8143

Surface and Volume Properties

• Accessible surface: 663.606
• Positive charged surface: 478.881
• Negative charged surface: 184.725
• Volume: 370.375
• Hydrophobic surface: 441.402
• Hydrophilic surface: 222.204

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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