PUBCHEM-ZINC06591638

MMsINC code: MMs03810617

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₅
• SMILES: O(C(=O)C(NC(=O)C(NCCC(CC)(C)C)CC(O)=O)Cc1ccccc1)C
• InChI: InChI=1/C21H32N2O5/c1-5-21(2,3)11-12-22-16(14-18(24)25)19(26)23-17(20(27)28-4)13-15-9-7-6-8-10-15/h6-10,16-17,22H,5,11-14H2,1-4H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=97.5885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.496 g/mol
• logS: -4.23521
• SlogP: 2.14607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0555052
• Sterimol/B1: 3.08759
• Sterimol/B2: 3.87846
• Sterimol/B3: 6.15908
• Sterimol/B4: 6.79711
• Sterimol/L: 17.52

Surface and Volume Properties

• Accessible surface: 673.994
• Positive charged surface: 463.308
• Negative charged surface: 210.686
• Volume: 395.625
• Hydrophobic surface: 504.143
• Hydrophilic surface: 169.851

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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