PUBCHEM-ZINC06763424

MMsINC code: MMs03856933

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(CC(NC(=O)C(CC=C)CC(=O)NC(CO)C)C(O)c1ccccc1)C
• InChI: InChI=1/C20H30N2O5/c1-4-8-16(11-18(24)21-14(2)12-23)20(26)22-17(13-27-3)19(25)15-9-6-5-7-10-15/h4-7,9-10,14,16-17,19,23,25H,1,8,11-13H2,2-3H3,(H,21,24)(H,22,26)/t14-,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=81.6327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -2.4118
• SlogP: 1.0261
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794483
• Sterimol/B1: 2.69098
• Sterimol/B2: 4.58419
• Sterimol/B3: 5.63076
• Sterimol/B4: 7.2163
• Sterimol/L: 16.1943

Surface and Volume Properties

• Accessible surface: 661.516
• Positive charged surface: 485.068
• Negative charged surface: 176.449
• Volume: 382.5
• Hydrophobic surface: 480.855
• Hydrophilic surface: 180.661

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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