ASINEX-ZINC02250611

MMsINC code: MMs00266339

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄
• SMILES: OC(=O)C(C(CC(=O)NNC(=O)c1ccccc1)C)CCC(C)C
• InChI: InChI=1/C18H26N2O4/c1-12(2)9-10-15(18(23)24)13(3)11-16(21)19-20-17(22)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=73.2654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.416 g/mol
• logS: -4.55482
• SlogP: 2.6108
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301636
• Sterimol/B1: 2.27918
• Sterimol/B2: 2.9231
• Sterimol/B3: 3.66074
• Sterimol/B4: 8.07752
• Sterimol/L: 19.6945

Surface and Volume Properties

• Accessible surface: 631.728
• Positive charged surface: 390.697
• Negative charged surface: 241.031
• Volume: 335
• Hydrophobic surface: 405.108
• Hydrophilic surface: 226.62

Pharmacophoric Properties

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