PUBCHEM-ZINC06175417

MMsINC code: MMs03581551

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄
• SMILES: OC(CNC(=O)C(CC=C)CC(=O)NC(CO)C)c1ccccc1
• InChI: InChI=1/C18H26N2O4/c1-3-7-15(10-17(23)20-13(2)12-21)18(24)19-11-16(22)14-8-5-4-6-9-14/h3-6,8-9,13,15-16,21-22H,1,7,10-12H2,2H3,(H,19,24)(H,20,23)/t13-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=63.4431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.416 g/mol
• logS: -2.26916
• SlogP: 1.0111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481802
• Sterimol/B1: 2.38981
• Sterimol/B2: 2.97691
• Sterimol/B3: 4.48298
• Sterimol/B4: 7.07035
• Sterimol/L: 19.5017

Surface and Volume Properties

• Accessible surface: 633.003
• Positive charged surface: 415.663
• Negative charged surface: 217.34
• Volume: 337
• Hydrophobic surface: 429.961
• Hydrophilic surface: 203.042

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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