PUBCHEM-ZINC05764575

MMsINC code: MMs03378104

• Type: Neutral
• Formula: C₂₁H₂₉NO₂
• SMILES: OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)CN1CC1
• InChI: InChI=1/C21H29NO2/c1-21-11-14(12-22-8-9-22)20-16-5-3-15(23)10-13(16)2-4-17(20)18(21)6-7-19(21)24/h3,5,10,14,17-20,23-24H,2,4,6-9,11-12H2,1H3/t14-,17+,18+,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=118.079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.468 g/mol
• logS: -3.51278
• SlogP: 3.15087
• Reactive groups: 1

Topological Properties

• Globularity: 0.144145
• Sterimol/B1: 2.52245
• Sterimol/B2: 4.83639
• Sterimol/B3: 5.61665
• Sterimol/B4: 5.90284
• Sterimol/L: 14.5261

Surface and Volume Properties

• Accessible surface: 545.943
• Positive charged surface: 391.759
• Negative charged surface: 154.183
• Volume: 334.875
• Hydrophobic surface: 436.831
• Hydrophilic surface: 109.112

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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