IBS-ZINC05354459

MMsINC code: MMs01944393

• Type: Neutral
• Formula: C₁₈H₃₂N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NCC1CCC(CC1)C(O)=O
• InChI: InChI=1/C18H32N2O5/c1-11(2)14(20-17(24)25-18(3,4)5)15(21)19-10-12-6-8-13(9-7-12)16(22)23/h11-14H,6-10H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t12-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=42.1068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.463 g/mol
• logS: -2.50945
• SlogP: 2.5429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594304
• Sterimol/B1: 2.16585
• Sterimol/B2: 2.65489
• Sterimol/B3: 5.25261
• Sterimol/B4: 6.52723
• Sterimol/L: 19.6692

Surface and Volume Properties

• Accessible surface: 651.03
• Positive charged surface: 467.435
• Negative charged surface: 183.595
• Volume: 354.375
• Hydrophobic surface: 410.393
• Hydrophilic surface: 240.637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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