PUBCHEM-ZINC05633037

MMsINC code: MMs03330303

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)Cc1ccccc1)CC(C)C)CC(C)C
• InChI: InChI=1/C20H30N2O4/c1-13(2)10-16(19(24)22-17(20(25)26)11-14(3)4)21-18(23)12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=90.0956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.47 g/mol
• logS: -4.87973
• SlogP: 2.37547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738748
• Sterimol/B1: 2.02318
• Sterimol/B2: 3.70438
• Sterimol/B3: 5.6141
• Sterimol/B4: 7.5621
• Sterimol/L: 18.1416

Surface and Volume Properties

• Accessible surface: 670.567
• Positive charged surface: 439.122
• Negative charged surface: 231.445
• Volume: 368.25
• Hydrophobic surface: 455.23
• Hydrophilic surface: 215.337

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