PUBCHEM-ZINC05633040

MMsINC code: MMs03330307

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)NCC=C)CC(C)C)CC(C)C
• InChI: InChI=1/C16H29N3O4/c1-6-7-17-16(23)19-12(8-10(2)3)14(20)18-13(15(21)22)9-11(4)5/h6,10-13H,1,7-9H2,2-5H3,(H,18,20)(H,21,22)(H2,17,19,23)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=34.8662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.425 g/mol
• logS: -3.38781
• SlogP: 1.5018
• Reactive groups: 1

Topological Properties

• Globularity: 0.0827299
• Sterimol/B1: 2.24175
• Sterimol/B2: 3.62401
• Sterimol/B3: 4.17554
• Sterimol/B4: 9.41196
• Sterimol/L: 17.8003

Surface and Volume Properties

• Accessible surface: 607.214
• Positive charged surface: 400.496
• Negative charged surface: 206.718
• Volume: 335.25
• Hydrophobic surface: 313.068
• Hydrophilic surface: 294.146

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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