AURORAFEINCHEMIE-ZINC04027431

MMsINC code: MMs00462202

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(CCC(=O)N)C(O)=O
• InChI: InChI=1/C16H29N3O6/c1-6-9(2)12(19-15(24)25-16(3,4)5)13(21)18-10(14(22)23)7-8-11(17)20/h9-10,12H,6-8H2,1-5H3,(H2,17,20)(H,18,21)(H,19,24)(H,22,23)/t9-,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=57.2444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.423 g/mol
• logS: -2.59819
• SlogP: 0.7607
• Reactive groups: 0

Topological Properties

• Globularity: 0.123581
• Sterimol/B1: 2.14538
• Sterimol/B2: 4.38898
• Sterimol/B3: 6.65129
• Sterimol/B4: 6.90374
• Sterimol/L: 16.0645

Surface and Volume Properties

• Accessible surface: 634.625
• Positive charged surface: 430.078
• Negative charged surface: 204.547
• Volume: 344.25
• Hydrophobic surface: 302.501
• Hydrophilic surface: 332.124

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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