AURORAFEINCHEMIE-ZINC04090033

MMsINC code: MMs00468490

• Type: Neutral
• Formula: C₂₀H₃₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)CC(C)C)CC(C)C
• InChI: InChI=1/C20H37N3O4/c1-12(2)9-16(21)19(25)22-11-14-5-7-15(8-6-14)18(24)23-17(20(26)27)10-13(3)4/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t14-,15-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=64.6698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.533 g/mol
• logS: -3.53045
• SlogP: 1.8979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706716
• Sterimol/B1: 3.08146
• Sterimol/B2: 3.98893
• Sterimol/B3: 5.92588
• Sterimol/B4: 7.594
• Sterimol/L: 18.6016

Surface and Volume Properties

• Accessible surface: 716.102
• Positive charged surface: 512.296
• Negative charged surface: 203.806
• Volume: 395.25
• Hydrophobic surface: 440.939
• Hydrophilic surface: 275.163

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