AURORAFEINCHEMIE-ZINC04084712

MMsINC code: MMs00467862

• Type: Neutral
• Formula: C₂₀H₃₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)CC(C)C
• InChI: InChI=1/C20H37N3O4/c1-5-13(4)17(21)19(25)22-11-14-6-8-15(9-7-14)18(24)23-16(20(26)27)10-12(2)3/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t13-,14-,15-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=64.522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.533 g/mol
• logS: -3.217
• SlogP: 1.8979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531946
• Sterimol/B1: 2.13542
• Sterimol/B2: 3.033
• Sterimol/B3: 5.59423
• Sterimol/B4: 7.66344
• Sterimol/L: 18.7704

Surface and Volume Properties

• Accessible surface: 708.17
• Positive charged surface: 509.498
• Negative charged surface: 198.672
• Volume: 393.875
• Hydrophobic surface: 439.731
• Hydrophilic surface: 268.439

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