ACROSORGANICS-ZINC03826241

MMsINC code: MMs00015144

• Type: Neutral
• Formula: C₂₀H₃₇N₃O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(CCCC)C=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=93.1451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.533 g/mol
• logS: -4.82642
• SlogP: 1.942
• Reactive groups: 1

Topological Properties

• Globularity: 0.161375
• Sterimol/B1: 2.39514
• Sterimol/B2: 2.64487
• Sterimol/B3: 7.21465
• Sterimol/B4: 9.60742
• Sterimol/L: 15.7917

Surface and Volume Properties

• Accessible surface: 719.777
• Positive charged surface: 514.999
• Negative charged surface: 204.779
• Volume: 402.125
• Hydrophobic surface: 500.616
• Hydrophilic surface: 219.161

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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