PUBCHEM-ZINC04652243

MMsINC code: MMs03146910

• Type: Neutral
• Formula: C₁₉H₂₃NO₃
• SMILES: OC(=O)C1C2CCC(C=C2)C1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1/C19H23NO3/c1-11(2)12-7-9-15(10-8-12)20-18(21)16-13-3-5-14(6-4-13)17(16)19(22)23/h3,5,7-11,13-14,16-17H,4,6H2,1-2H3,(H,20,21)(H,22,23)/t13-,14+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=71.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.397 g/mol
• logS: -3.94703
• SlogP: 3.6615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0800349
• Sterimol/B1: 2.5261
• Sterimol/B2: 3.67015
• Sterimol/B3: 4.76833
• Sterimol/B4: 5.3958
• Sterimol/L: 16.3944

Surface and Volume Properties

• Accessible surface: 561.374
• Positive charged surface: 377.688
• Negative charged surface: 183.685
• Volume: 311
• Hydrophobic surface: 386.666
• Hydrophilic surface: 174.708

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1