AURORAFEINCHEMIE-ZINC05246854

MMsINC code: MMs00473167

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₅
• SMILES: O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(CC)C)C(O)=O)cccc2
• InChI: InChI=1/C21H30N2O5/c1-6-13(2)17(19(25)26)22-18(24)16-11-14-9-7-8-10-15(14)12-23(16)20(27)28-21(3,4)5/h7-10,13,16-17H,6,11-12H2,1-5H3,(H,22,24)(H,25,26)/t13-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=103.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.48 g/mol
• logS: -4.08172
• SlogP: 3.23027
• Reactive groups: 0

Topological Properties

• Globularity: 0.132021
• Sterimol/B1: 2.5122
• Sterimol/B2: 5.11615
• Sterimol/B3: 6.24053
• Sterimol/B4: 6.59854
• Sterimol/L: 15.7285

Surface and Volume Properties

• Accessible surface: 633.5
• Positive charged surface: 415.813
• Negative charged surface: 217.687
• Volume: 383.625
• Hydrophobic surface: 446.688
• Hydrophilic surface: 186.812

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1