BACHEM-ZINC02556587

MMsINC code: MMs00483716

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C22H24N2O5/c1-13(2)20(21(26)27)24-19(25)11-23-22(28)29-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18,20H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=84.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.9918
• SlogP: 2.7505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0390782
• Sterimol/B1: 2.29877
• Sterimol/B2: 5.0324
• Sterimol/B3: 6.14983
• Sterimol/B4: 6.35836
• Sterimol/L: 19.967

Surface and Volume Properties

• Accessible surface: 689.482
• Positive charged surface: 411.876
• Negative charged surface: 267.073
• Volume: 375.875
• Hydrophobic surface: 478.727
• Hydrophilic surface: 210.755

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