AURORAFEINCHEMIE-ZINC04084505

MMsINC code: MMs00467818

• Type: Neutral
• Formula: C₁₇H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)CC(C)C
• InChI: InChI=1/C17H31N3O4/c1-10(2)8-14(17(23)24)20-16(22)13-6-4-12(5-7-13)9-19-15(21)11(3)18/h10-14H,4-9,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=54.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.452 g/mol
• logS: -2.29824
• SlogP: 0.8717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0472937
• Sterimol/B1: 2.0333
• Sterimol/B2: 3.74434
• Sterimol/B3: 4.94138
• Sterimol/B4: 6.86561
• Sterimol/L: 17.9821

Surface and Volume Properties

• Accessible surface: 639.514
• Positive charged surface: 454.795
• Negative charged surface: 184.719
• Volume: 342.25
• Hydrophobic surface: 363.22
• Hydrophilic surface: 276.294

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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