OTAVA-ZINC01792089

MMsINC code: MMs02563733

• Type: Neutral
• Formula: C₂₃H₂₅NO₃
• SMILES: O1c2c(cc(cc2)CC)/C(=N\CCCCCC(O)=O)/C=C1c1ccccc1
• InChI: InChI=1/C23H25NO3/c1-2-17-12-13-21-19(15-17)20(24-14-8-4-7-11-23(25)26)16-22(27-21)18-9-5-3-6-10-18/h3,5-6,9-10,12-13,15-16H,2,4,7-8,11,14H2,1H3,(H,25,26)/b24-20+

Potential Energy
Epot(MMFF94)=77.2961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.457 g/mol
• logS: -6.11547
• SlogP: 5.11657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469681
• Sterimol/B1: 2.23597
• Sterimol/B2: 2.53305
• Sterimol/B3: 5.18074
• Sterimol/B4: 12.9116
• Sterimol/L: 17.8419

Surface and Volume Properties

• Accessible surface: 681.754
• Positive charged surface: 440.465
• Negative charged surface: 241.289
• Volume: 371.25
• Hydrophobic surface: 548.835
• Hydrophilic surface: 132.919

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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