PUBCHEM-ZINC03874388

MMsINC code: MMs03082346

• Type: Neutral
• Formula: C₂₂H₃₃NO
• SMILES: O=C(NCC)\C=C(\C=C/C=C(/C=C\C=1C(CCCC=1C)(C)C)\C)/C
• InChI: InChI=1/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8-,14-13-,17-10+,18-16+

Potential Energy
Epot(MMFF94)=194.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.512 g/mol
• logS: -8.10137
• SlogP: 5.6541
• Reactive groups: 0

Topological Properties

• Globularity: 0.384967
• Sterimol/B1: 3.38524
• Sterimol/B2: 5.13188
• Sterimol/B3: 5.70032
• Sterimol/B4: 6.59704
• Sterimol/L: 14.1465

Surface and Volume Properties

• Accessible surface: 557.297
• Positive charged surface: 399.236
• Negative charged surface: 158.06
• Volume: 358.125
• Hydrophobic surface: 488.921
• Hydrophilic surface: 68.376

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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