CHEMDIV-ZINC06920281

MMsINC code: MMs01063345

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄
• SMILES: O=C1C(N2CCC(CC2)C)\C(=N\CC2CCC(CC2)C(O)=O)\C1=O
• InChI: InChI=1/C18H26N2O4/c1-11-6-8-20(9-7-11)15-14(16(21)17(15)22)19-10-12-2-4-13(5-3-12)18(23)24/h11-13,15H,2-10H2,1H3,(H,23,24)/b19-14-/t12-,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=78.4333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.416 g/mol
• logS: -2.78003
• SlogP: 1.5707
• Reactive groups: 0

Topological Properties

• Globularity: 0.042896
• Sterimol/B1: 3.0317
• Sterimol/B2: 3.27136
• Sterimol/B3: 4.6
• Sterimol/B4: 6.08321
• Sterimol/L: 18.5428

Surface and Volume Properties

• Accessible surface: 594.453
• Positive charged surface: 406.122
• Negative charged surface: 172.797
• Volume: 325.125
• Hydrophobic surface: 388.874
• Hydrophilic surface: 205.579

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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