PUBCHEM-ZINC03874391

MMsINC code: MMs03082348

• 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)=172.499 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: 0.132069
• Sterimol/B1: 3.52546
• Sterimol/B2: 4.05298
• Sterimol/B3: 4.68343
• Sterimol/B4: 7.53666
• Sterimol/L: 14.6041

Surface and Volume Properties

• Accessible surface: 598.221
• Positive charged surface: 423.591
• Negative charged surface: 174.63
• Volume: 363.625
• Hydrophobic surface: 517.181
• Hydrophilic surface: 81.04

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