NCID-ZINC05052171

MMsINC code: MMs02433752

• Type: Neutral
• Formula: C₁₉H₂₃NO₃
• SMILES: O1CC(C2C(CN3C(C2)c2cc(O)c(OC)cc2CC3)=C1)C=C
• InChI: InChI=1/C19H23NO3/c1-3-12-10-23-11-14-9-20-5-4-13-6-19(22-2)18(21)8-16(13)17(20)7-15(12)14/h3,6,8,11-12,15,17,21H,1,4-5,7,9-10H2,2H3/t12-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=104.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.397 g/mol
• logS: -2.25374
• SlogP: 3.13167
• Reactive groups: 0

Topological Properties

• Globularity: 0.072098
• Sterimol/B1: 3.43805
• Sterimol/B2: 4.06875
• Sterimol/B3: 4.64831
• Sterimol/B4: 5.42872
• Sterimol/L: 15.5089

Surface and Volume Properties

• Accessible surface: 541.318
• Positive charged surface: 408.808
• Negative charged surface: 132.51
• Volume: 306.75
• Hydrophobic surface: 433.72
• Hydrophilic surface: 107.598

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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