PUBCHEM-ZINC06412352

MMsINC code: MMs03715549

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(CC)C)C)Cc1ccccc1
• InChI: InChI=1/C20H29N3O5/c1-5-12(2)17(22-14(4)24)19(26)21-13(3)18(25)23-16(20(27)28)11-15-9-7-6-8-10-15/h6-10,12-13,16-17H,5,11H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t12-,13-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=101.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.468 g/mol
• logS: -3.514
• SlogP: 0.85397
• Reactive groups: 0

Topological Properties

• Globularity: 0.18529
• Sterimol/B1: 2.20192
• Sterimol/B2: 4.38333
• Sterimol/B3: 6.84591
• Sterimol/B4: 7.68101
• Sterimol/L: 15.4675

Surface and Volume Properties

• Accessible surface: 684.378
• Positive charged surface: 430.649
• Negative charged surface: 253.729
• Volume: 381.625
• Hydrophobic surface: 464.794
• Hydrophilic surface: 219.584

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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