ENAMINE-ZINC03289403

MMsINC code: MMs01352380

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(C(=O)c1cc(cc(NC(=O)CNC2CCCc3c2cccc3)c1)C(OC)=O)C
• InChI: InChI=1/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=110.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.78613
• SlogP: 2.96097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0190157
• Sterimol/B1: 1.969
• Sterimol/B2: 3.00235
• Sterimol/B3: 3.58305
• Sterimol/B4: 9.49704
• Sterimol/L: 19.8585

Surface and Volume Properties

• Accessible surface: 701.708
• Positive charged surface: 492.068
• Negative charged surface: 209.64
• Volume: 378
• Hydrophobic surface: 569.25
• Hydrophilic surface: 132.458

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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