BACHEM-ZINC02560725

MMsINC code: MMs00483851

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC=O)C(O)=O
• InChI: InChI=1/C22H24N2O5/c25-14-23-12-6-5-11-20(21(26)27)24-22(28)29-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19-20H,5-6,11-13H2,(H,23,25)(H,24,28)(H,26,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=60.4497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.76264
• SlogP: 2.8946
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969566
• Sterimol/B1: 3.13719
• Sterimol/B2: 3.54078
• Sterimol/B3: 5.46694
• Sterimol/B4: 8.0788
• Sterimol/L: 19.2

Surface and Volume Properties

• Accessible surface: 706.257
• Positive charged surface: 443.625
• Negative charged surface: 252.899
• Volume: 378.625
• Hydrophobic surface: 487.746
• Hydrophilic surface: 218.511

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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