PUBCHEM-ZINC04906458

MMsINC code: MMs03182711

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(C)C)C)C
• InChI: InChI=1/C20H29N3O5/c1-12(2)17(19(26)21-13(3)20(27)28-5)23-18(25)16(22-14(4)24)11-15-9-7-6-8-10-15/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)/t13-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=106.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.468 g/mol
• logS: -3.41111
• SlogP: 0.55227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839069
• Sterimol/B1: 2.12883
• Sterimol/B2: 3.92417
• Sterimol/B3: 6.46331
• Sterimol/B4: 6.97375
• Sterimol/L: 19.3637

Surface and Volume Properties

• Accessible surface: 695.513
• Positive charged surface: 462.996
• Negative charged surface: 232.516
• Volume: 381.875
• Hydrophobic surface: 526.482
• Hydrophilic surface: 169.031

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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