PUBCHEM-ZINC06656271

MMsINC code: MMs03835982

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=134.427 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: 0.246049
• Sterimol/B1: 3.25648
• Sterimol/B2: 4.69503
• Sterimol/B3: 4.93288
• Sterimol/B4: 4.99557
• Sterimol/L: 13.7741

Surface and Volume Properties

• Accessible surface: 493.405
• Positive charged surface: 392.923
• Negative charged surface: 100.482
• Volume: 300.75
• Hydrophobic surface: 393.151
• Hydrophilic surface: 100.254

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