NCID-ZINC04760571

MMsINC code: MMs02401439

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-3-5-12-16(18(23)24)20-17(22)15(9-4-2)21-19(25)26-13-14-10-7-6-8-11-14/h6-8,10-11,15-16H,3-5,9,12-13H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=43.6215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.37986
• SlogP: 3.1075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541818
• Sterimol/B1: 2.53456
• Sterimol/B2: 4.06857
• Sterimol/B3: 5.11373
• Sterimol/B4: 8.2219
• Sterimol/L: 19.4497

Surface and Volume Properties

• Accessible surface: 695.051
• Positive charged surface: 458.083
• Negative charged surface: 236.968
• Volume: 359.25
• Hydrophobic surface: 476.96
• Hydrophilic surface: 218.091

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