PUBCHEM-ZINC06647274

MMsINC code: MMs03834243

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₆
• SMILES: O1c2c(ccc(OC)c2)C(=CC1=O)CC(=O)NC(C(=O)NC1CCCC1)CO
• InChI: InChI=1/C20H24N2O6/c1-27-14-6-7-15-12(9-19(25)28-17(15)10-14)8-18(24)22-16(11-23)20(26)21-13-4-2-3-5-13/h6-7,9-10,13,16,23H,2-5,8,11H2,1H3,(H,21,26)(H,22,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=97.3493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.42 g/mol
• logS: -3.81141
• SlogP: 0.9236
• Reactive groups: 0

Topological Properties

• Globularity: 0.039085
• Sterimol/B1: 2.07996
• Sterimol/B2: 3.13745
• Sterimol/B3: 3.84998
• Sterimol/B4: 9.50296
• Sterimol/L: 18.8771

Surface and Volume Properties

• Accessible surface: 671.166
• Positive charged surface: 469.799
• Negative charged surface: 201.367
• Volume: 356.625
• Hydrophobic surface: 486.372
• Hydrophilic surface: 184.794

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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