PUBCHEM-ZINC06762423

MMsINC code: MMs03855814

• Type: Neutral
• Formula: C₁₉H₃₃N₃O₆
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H33N3O6/c1-9(2)6-13(20-5)18(26)21-12-7-11(8-14(23)16(12)24)17(25)22-15(10(3)4)19(27)28/h7,9-10,12-16,20,23-24H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,27,28)/t12-,13-,14+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=100.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.488 g/mol
• logS: -2.12972
• SlogP: -0.6174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764078
• Sterimol/B1: 2.13748
• Sterimol/B2: 3.37268
• Sterimol/B3: 6.51208
• Sterimol/B4: 7.26472
• Sterimol/L: 19.686

Surface and Volume Properties

• Accessible surface: 693.933
• Positive charged surface: 497.633
• Negative charged surface: 196.3
• Volume: 384.375
• Hydrophobic surface: 366.876
• Hydrophilic surface: 327.057

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0