PUBCHEM-ZINC06067748

MMsINC code: MMs03520698

• Type: Neutral
• Formula: C₂₂H₃₃NO₂
• SMILES: OC1CCC2C3C(CCC12C)c1c(CC3CCCCN)cc(O)cc1
• InChI: InChI=1/C22H33NO2/c1-22-10-9-18-17-6-5-16(24)13-15(17)12-14(4-2-3-11-23)21(18)19(22)7-8-20(22)25/h5-6,13-14,18-21,24-25H,2-4,7-12,23H2,1H3/t14-,18-,19+,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=113.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.511 g/mol
• logS: -4.70307
• SlogP: 3.96427
• Reactive groups: 0

Topological Properties

• Globularity: 0.156429
• Sterimol/B1: 3.39701
• Sterimol/B2: 4.61746
• Sterimol/B3: 5.59627
• Sterimol/B4: 6.5301
• Sterimol/L: 15.0507

Surface and Volume Properties

• Accessible surface: 604.179
• Positive charged surface: 460.876
• Negative charged surface: 143.302
• Volume: 359.375
• Hydrophobic surface: 429.327
• Hydrophilic surface: 174.852

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