PUBCHEM-ZINC06617192

MMsINC code: MMs03822495

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₄
• SMILES: O(CCCCCC(=O)NC(C(=O)N)CO)c1cc2c(cc1)C(CC2(C)C)(C)C
• InChI: InChI=1/C22H34N2O4/c1-21(2)14-22(3,4)17-12-15(9-10-16(17)21)28-11-7-5-6-8-19(26)24-18(13-25)20(23)27/h9-10,12,18,25H,5-8,11,13-14H2,1-4H3,(H2,23,27)(H,24,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=96.0768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.524 g/mol
• logS: -5.59298
• SlogP: 2.5471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275126
• Sterimol/B1: 2.70214
• Sterimol/B2: 3.2753
• Sterimol/B3: 5.15468
• Sterimol/B4: 6.0118
• Sterimol/L: 22.5589

Surface and Volume Properties

• Accessible surface: 733.621
• Positive charged surface: 529.893
• Negative charged surface: 203.728
• Volume: 398.75
• Hydrophobic surface: 475.68
• Hydrophilic surface: 257.941

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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