IBS-ZINC02102091

MMsINC code: MMs01785256

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)NCCCc1ccccc1)C(CC)C
• InChI: InChI=1/C16H24N2O3/c1-3-12(2)14(15(19)20)18-16(21)17-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=19.7551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.379 g/mol
• logS: -2.87728
• SlogP: 2.41767
• Reactive groups: 1

Topological Properties

• Globularity: 0.055269
• Sterimol/B1: 2.46162
• Sterimol/B2: 3.33302
• Sterimol/B3: 3.75237
• Sterimol/B4: 7.64916
• Sterimol/L: 17.5043

Surface and Volume Properties

• Accessible surface: 586.797
• Positive charged surface: 378.473
• Negative charged surface: 208.324
• Volume: 301.375
• Hydrophobic surface: 416.186
• Hydrophilic surface: 170.611

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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