PUBCHEM-ZINC06762352

MMsINC code: MMs03855720

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=88.0515 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: 0.0958044
• Sterimol/B1: 4.01358
• Sterimol/B2: 4.60903
• Sterimol/B3: 5.52104
• Sterimol/B4: 5.90086
• Sterimol/L: 18.5778

Surface and Volume Properties

• Accessible surface: 698.63
• Positive charged surface: 498.334
• Negative charged surface: 200.295
• Volume: 385
• Hydrophobic surface: 377.63
• Hydrophilic surface: 321

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