PUBCHEM-ZINC06416419

MMsINC code: MMs03717504

• Type: Neutral
• Formula: C₁₉H₃₂N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)(C)C
• InChI: InChI=1/C19H32N2O5/c1-14(12-22)20-16(23)11-15-9-7-5-4-6-8-10-17(24)26-13-19(2,3)21-18(15)25/h5,7,14-15,22H,4,6,8-13H2,1-3H3,(H,20,23)(H,21,25)/b7-5+/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=99.9287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.474 g/mol
• logS: -2.0922
• SlogP: 1.448
• Reactive groups: 0

Topological Properties

• Globularity: 0.171073
• Sterimol/B1: 4.45233
• Sterimol/B2: 4.64858
• Sterimol/B3: 4.69888
• Sterimol/B4: 7.44786
• Sterimol/L: 14.2736

Surface and Volume Properties

• Accessible surface: 620.364
• Positive charged surface: 456.77
• Negative charged surface: 163.594
• Volume: 368.625
• Hydrophobic surface: 430.942
• Hydrophilic surface: 189.422

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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