IBS-ZINC02099711

MMsINC code: MMs01784669

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C22H24N2O5/c25-18-12-10-16(11-13-18)15-19(24-21(28)17-7-3-1-4-8-17)22(29)23-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15,25H,2,5-6,9,14H2,(H,23,29)(H,24,28)(H,26,27)/b19-15+

Potential Energy
Epot(MMFF94)=90.2537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.16397
• SlogP: 2.9243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552772
• Sterimol/B1: 3.08867
• Sterimol/B2: 3.51967
• Sterimol/B3: 3.86136
• Sterimol/B4: 10.8872
• Sterimol/L: 19.2961

Surface and Volume Properties

• Accessible surface: 703.926
• Positive charged surface: 440.851
• Negative charged surface: 263.075
• Volume: 378.25
• Hydrophobic surface: 494.014
• Hydrophilic surface: 209.912

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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