PUBCHEM-ZINC03795944

MMsINC code: MMs03076417

• Type: Neutral
• Formula: C₁₉H₂₇NO₂
• SMILES: OC1CC2C3C(CCC2(C)C1NC)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=113.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.43 g/mol
• logS: -3.78356
• SlogP: 2.80707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794542
• Sterimol/B1: 2.02844
• Sterimol/B2: 3.42748
• Sterimol/B3: 4.81834
• Sterimol/B4: 5.09227
• Sterimol/L: 15.8622

Surface and Volume Properties

• Accessible surface: 519.456
• Positive charged surface: 391.628
• Negative charged surface: 127.828
• Volume: 307.75
• Hydrophobic surface: 399.892
• Hydrophilic surface: 119.564

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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