NCID-ZINC04758188

MMsINC code: MMs02400523

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₄
• SMILES: OC(=O)C(NCCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C23H30N2O4/c26-22(27)20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23(28)29)19-14-8-5-9-15-19/h4-9,12-15,20-21,24-25H,1-3,10-11,16-17H2,(H,26,27)(H,28,29)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=90.4111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.503 g/mol
• logS: -3.9742
• SlogP: 3.9589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365497
• Sterimol/B1: 3.19177
• Sterimol/B2: 3.22297
• Sterimol/B3: 5.2156
• Sterimol/B4: 5.70105
• Sterimol/L: 23.5845

Surface and Volume Properties

• Accessible surface: 760.069
• Positive charged surface: 497.017
• Negative charged surface: 263.052
• Volume: 403.375
• Hydrophobic surface: 578.896
• Hydrophilic surface: 181.173

Pharmacophoric Properties

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