NCID-ZINC01676946

MMsINC code: MMs02312040

• Type: Neutral
• Formula: C₂₂H₂₁NO₅
• SMILES: O(C(=O)CNC(=O)C1C2c3c(C(c4c2cccc4)C1C(O)=O)cccc3)CC
• InChI: InChI=1/C22H21NO5/c1-2-28-16(24)11-23-21(25)19-17-12-7-3-5-9-14(12)18(20(19)22(26)27)15-10-6-4-8-13(15)17/h3-10,17-20H,2,11H2,1H3,(H,23,25)(H,26,27)/t17-,18+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=85.0275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.412 g/mol
• logS: -3.65995
• SlogP: 2.2737
• Reactive groups: 1

Topological Properties

• Globularity: 0.115887
• Sterimol/B1: 4.41022
• Sterimol/B2: 4.43915
• Sterimol/B3: 5.04446
• Sterimol/B4: 6.47086
• Sterimol/L: 17.7652

Surface and Volume Properties

• Accessible surface: 633.384
• Positive charged surface: 400.113
• Negative charged surface: 233.272
• Volume: 347.25
• Hydrophobic surface: 465.968
• Hydrophilic surface: 167.416

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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