PUBCHEM-ZINC06656285

MMsINC code: MMs03836004

• Type: Neutral
• Formula: C₁₉H₂₃NO₃
• SMILES: O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2OCC
• InChI: InChI=1/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/t12-,13-,15-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=134.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.397 g/mol
• logS: -2.31966
• SlogP: 2.24227
• Reactive groups: 0

Topological Properties

• Globularity: 0.139587
• Sterimol/B1: 3.50401
• Sterimol/B2: 4.10369
• Sterimol/B3: 4.15238
• Sterimol/B4: 6.81686
• Sterimol/L: 14.0399

Surface and Volume Properties

• Accessible surface: 528.958
• Positive charged surface: 404.993
• Negative charged surface: 123.965
• Volume: 302
• Hydrophobic surface: 413.976
• Hydrophilic surface: 114.982

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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