ENAMINE-ZINC05017545

MMsINC code: MMs01575265

• Type: Neutral
• Formula: C₂₂H₂₃NO₅
• SMILES: O1CCOc2c1cc(cc2)CC(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C22H23NO5/c24-21(23-18-7-3-5-16-4-1-2-6-17(16)18)14-28-22(25)13-15-8-9-19-20(12-15)27-11-10-26-19/h1-2,4,6,8-9,12,18H,3,5,7,10-11,13-14H2,(H,23,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=96.2213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.428 g/mol
• logS: -4.91901
• SlogP: 2.83274
• Reactive groups: 1

Topological Properties

• Globularity: 0.0340476
• Sterimol/B1: 2.51796
• Sterimol/B2: 3.45722
• Sterimol/B3: 4.21634
• Sterimol/B4: 7.43096
• Sterimol/L: 20.503

Surface and Volume Properties

• Accessible surface: 671.13
• Positive charged surface: 465.687
• Negative charged surface: 205.443
• Volume: 360.875
• Hydrophobic surface: 576.024
• Hydrophilic surface: 95.106

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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