IBS-ZINC02334700

MMsINC code: MMs01835546

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₆
• SMILES: O(CC(O)=O)c1ccccc1\C=C\1/C(=O)N(CCC=2CCCCC=2)C(=O)NC/1=O
• InChI: InChI=1/C21H22N2O6/c24-18(25)13-29-17-9-5-4-8-15(17)12-16-19(26)22-21(28)23(20(16)27)11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,24,25)(H,22,26,28)/b16-12-

Potential Energy
Epot(MMFF94)=46.6213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.415 g/mol
• logS: -4.71868
• SlogP: 2.5023
• Reactive groups: 0

Topological Properties

• Globularity: 0.135475
• Sterimol/B1: 2.3636
• Sterimol/B2: 3.39113
• Sterimol/B3: 7.79274
• Sterimol/B4: 8.03897
• Sterimol/L: 17.0083

Surface and Volume Properties

• Accessible surface: 664.067
• Positive charged surface: 431.149
• Negative charged surface: 232.918
• Volume: 365.375
• Hydrophobic surface: 425.803
• Hydrophilic surface: 238.264

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1