PUBCHEM-ZINC06795119

MMsINC code: MMs03862695

• Type: Neutral
• Formula: C₁₈H₃₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)C
• InChI: InChI=1/C18H30N2O5/c1-13(11-21)19-16(22)10-15-8-6-4-3-5-7-9-17(23)25-12-14(2)20-18(15)24/h4,6,13-15,21H,3,5,7-12H2,1-2H3,(H,19,22)(H,20,24)/b6-4+/t13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=81.4481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.447 g/mol
• logS: -1.76499
• SlogP: 1.0579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697439
• Sterimol/B1: 1.969
• Sterimol/B2: 3.14041
• Sterimol/B3: 5.01648
• Sterimol/B4: 7.12922
• Sterimol/L: 16.7527

Surface and Volume Properties

• Accessible surface: 602.354
• Positive charged surface: 457.931
• Negative charged surface: 144.423
• Volume: 350.5
• Hydrophobic surface: 424.708
• Hydrophilic surface: 177.646

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