ASINEX-ZINC04313937

MMsINC code: MMs00324793

• Type: Neutral
• Formula: C₂₂H₂₅NO₃
• SMILES: OC(=O)CCCC(=O)N1c2c(cc(cc2)C)C(CC1C)c1ccccc1
• InChI: InChI=1/C22H25NO3/c1-15-11-12-20-19(13-15)18(17-7-4-3-5-8-17)14-16(2)23(20)21(24)9-6-10-22(25)26/h3-5,7-8,11-13,16,18H,6,9-10,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=91.9814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.446 g/mol
• logS: -4.27166
• SlogP: 4.50702
• Reactive groups: 0

Topological Properties

• Globularity: 0.110436
• Sterimol/B1: 2.31472
• Sterimol/B2: 4.44956
• Sterimol/B3: 4.83918
• Sterimol/B4: 8.01411
• Sterimol/L: 17.7392

Surface and Volume Properties

• Accessible surface: 621.735
• Positive charged surface: 390.146
• Negative charged surface: 231.589
• Volume: 352.125
• Hydrophobic surface: 482.89
• Hydrophilic surface: 138.845

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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