PUBCHEM-ZINC06883746

MMsINC code: MMs03887953

• Type: Neutral
• Formula: C₂₀H₃₂N₂O₄
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)CNC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C20H32N2O4/c1-14(2)11-16(22-19(25)26-20(3,4)5)13-21-17(18(23)24)12-15-9-7-6-8-10-15/h6-10,14,16-17,21H,11-13H2,1-5H3,(H,22,25)(H,23,24)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=80.0592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.486 g/mol
• logS: -3.97313
• SlogP: 3.21127
• Reactive groups: 0

Topological Properties

• Globularity: 0.261303
• Sterimol/B1: 2.34569
• Sterimol/B2: 5.84588
• Sterimol/B3: 5.92104
• Sterimol/B4: 9.19848
• Sterimol/L: 15.0096

Surface and Volume Properties

• Accessible surface: 668.418
• Positive charged surface: 447.422
• Negative charged surface: 220.996
• Volume: 374.625
• Hydrophobic surface: 472.03
• Hydrophilic surface: 196.388

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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