NCID-ZINC05479397

MMsINC code: MMs02465178

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: O=C1\C(=C(/O)\C=C/C2CCCCC2)\C(=O)NC1CCCNC(OCc1ccccc1)=O
• InChI: InChI=1/C24H30N2O5/c27-20(14-13-17-8-3-1-4-9-17)21-22(28)19(26-23(21)29)12-7-15-25-24(30)31-16-18-10-5-2-6-11-18/h2,5-6,10-11,13-14,17,19,27H,1,3-4,7-9,12,15-16H2,(H,25,30)(H,26,29)/b14-13-,21-20-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=60.2682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -6.15431
• SlogP: 3.9755
• Reactive groups: 1

Topological Properties

• Globularity: 0.0436789
• Sterimol/B1: 3.79022
• Sterimol/B2: 4.18185
• Sterimol/B3: 4.62619
• Sterimol/B4: 5.7005
• Sterimol/L: 21.3991

Surface and Volume Properties

• Accessible surface: 730.825
• Positive charged surface: 500.155
• Negative charged surface: 230.67
• Volume: 414.375
• Hydrophobic surface: 532.122
• Hydrophilic surface: 198.703

Pharmacophoric Properties

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