LOPAC-ZINC02545165

MMsINC code: MMs02125728

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₄
• SMILES: OC(C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=77.0158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.378 g/mol
• logS: -2.63656
• SlogP: 0.53277
• Reactive groups: 0

Topological Properties

• Globularity: 0.118349
• Sterimol/B1: 2.21041
• Sterimol/B2: 3.21406
• Sterimol/B3: 4.0947
• Sterimol/B4: 8.32079
• Sterimol/L: 14.8445

Surface and Volume Properties

• Accessible surface: 566.636
• Positive charged surface: 352.092
• Negative charged surface: 214.544
• Volume: 303.625
• Hydrophobic surface: 348.777
• Hydrophilic surface: 217.859

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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