PUBCHEM-ZINC06200943

MMsINC code: MMs03608442

• Type: Neutral
• Formula: C₁₉H₃₂N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)C(C)C
• InChI: InChI=1/C19H32N2O5/c1-13(2)16-12-26-18(24)9-7-5-4-6-8-15(19(25)21-16)10-17(23)20-14(3)11-22/h4,6,13-16,22H,5,7-12H2,1-3H3,(H,20,23)(H,21,25)/b6-4+/t14-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=68.5384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.474 g/mol
• logS: -1.65331
• SlogP: 1.3039
• Reactive groups: 0

Topological Properties

• Globularity: 0.188912
• Sterimol/B1: 2.69019
• Sterimol/B2: 4.03237
• Sterimol/B3: 6.17751
• Sterimol/B4: 8.62717
• Sterimol/L: 14.5315

Surface and Volume Properties

• Accessible surface: 619.891
• Positive charged surface: 446.596
• Negative charged surface: 173.295
• Volume: 368.5
• Hydrophobic surface: 421.747
• Hydrophilic surface: 198.144

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