AURORAFEINCHEMIE-ZINC05345393

MMsINC code: MMs00474009

• Type: Neutral
• Formula: C₁₈H₃₂N₄O₆
• SMILES: OC(=O)C(NC(=O)N1CCN(CC1)C(=O)NC(C(CC)C)C(O)=O)C(CC)C
• InChI: InChI=1/C18H32N4O6/c1-5-11(3)13(15(23)24)19-17(27)21-7-9-22(10-8-21)18(28)20-14(16(25)26)12(4)6-2/h11-14H,5-10H2,1-4H3,(H,19,27)(H,20,28)(H,23,24)(H,25,26)/t11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=55.1293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.476 g/mol
• logS: -2.0386
• SlogP: 1.0218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444606
• Sterimol/B1: 2.38912
• Sterimol/B2: 3.23267
• Sterimol/B3: 4.7335
• Sterimol/B4: 5.61831
• Sterimol/L: 21.4122

Surface and Volume Properties

• Accessible surface: 678.879
• Positive charged surface: 483.614
• Negative charged surface: 195.265
• Volume: 380.375
• Hydrophobic surface: 399.192
• Hydrophilic surface: 279.687

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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