PUBCHEM-ZINC06795124

MMsINC code: MMs03862698

• 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)=93.3846 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: 0.134974
• Sterimol/B1: 2.56715
• Sterimol/B2: 3.97713
• Sterimol/B3: 4.45403
• Sterimol/B4: 9.04489
• Sterimol/L: 15.2435

Surface and Volume Properties

• Accessible surface: 584.304
• Positive charged surface: 430.65
• Negative charged surface: 153.654
• Volume: 350.125
• Hydrophobic surface: 393.508
• Hydrophilic surface: 190.796

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