ASINEX-ZINC04906305

MMsINC code: MMs00401397

• Type: Neutral
• Formula: C₁₆H₂₁NO₃
• SMILES: OC(=O)C1(CCCC(C(=O)Nc2ccccc2)C1C)C
• InChI: InChI=1/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=85.1782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.348 g/mol
• logS: -3.08213
• SlogP: 3.1522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871734
• Sterimol/B1: 2.07452
• Sterimol/B2: 3.10659
• Sterimol/B3: 5.31056
• Sterimol/B4: 5.52128
• Sterimol/L: 15.43

Surface and Volume Properties

• Accessible surface: 495.611
• Positive charged surface: 311.301
• Negative charged surface: 184.31
• Volume: 270.375
• Hydrophobic surface: 362.379
• Hydrophilic surface: 133.232

Pharmacophoric Properties

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