IBS-ZINC00494041

MMsINC code: MMs01739075

• Type: Neutral
• Formula: C₁₆H₂₁NO₄
• SMILES: O1CCCC1C(CC(=O)Nc1ccc(cc1C)C)C(O)=O
• InChI: InChI=1/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-15(18)9-12(16(19)20)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,18)(H,19,20)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=59.2079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.347 g/mol
• logS: -2.55062
• SlogP: 2.51184
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353756
• Sterimol/B1: 3.00132
• Sterimol/B2: 3.28611
• Sterimol/B3: 3.57109
• Sterimol/B4: 5.98431
• Sterimol/L: 16.8745

Surface and Volume Properties

• Accessible surface: 545.773
• Positive charged surface: 375.054
• Negative charged surface: 170.719
• Volume: 284
• Hydrophobic surface: 449.334
• Hydrophilic surface: 96.439

Pharmacophoric Properties

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