PUBCHEM-ZINC04764309

MMsINC code: MMs03168130

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C20H30N2O5/c1-5-9-16(18(23)21-17(12-14(2)3)19(24)26-4)22-20(25)27-13-15-10-7-6-8-11-15/h6-8,10-11,14,16-17H,5,9,12-13H2,1-4H3,(H,21,23)(H,22,25)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=65.2231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.79219
• SlogP: 3.0518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861363
• Sterimol/B1: 2.16438
• Sterimol/B2: 3.2964
• Sterimol/B3: 6.16468
• Sterimol/B4: 9.31756
• Sterimol/L: 19.4278

Surface and Volume Properties

• Accessible surface: 718.938
• Positive charged surface: 498.482
• Negative charged surface: 220.457
• Volume: 381.875
• Hydrophobic surface: 545.3
• Hydrophilic surface: 173.638

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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