NCID-ZINC05782621

MMsINC code: MMs02497462

• Type: Neutral
• Formula: C₂₁H₃₃NO₃
• SMILES: OC1C2=C(C)C(=O)C=CC2(CCC1C(C(=O)NCCCCCC)C)C
• InChI: InChI=1/C21H33NO3/c1-5-6-7-8-13-22-20(25)14(2)16-9-11-21(4)12-10-17(23)15(3)18(21)19(16)24/h10,12,14,16,19,24H,5-9,11,13H2,1-4H3,(H,22,25)/t14-,16+,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=96.2993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.499 g/mol
• logS: -4.45113
• SlogP: 3.5516
• Reactive groups: 1

Topological Properties

• Globularity: 0.0699721
• Sterimol/B1: 3.30696
• Sterimol/B2: 3.90094
• Sterimol/B3: 4.87903
• Sterimol/B4: 5.18105
• Sterimol/L: 19.538

Surface and Volume Properties

• Accessible surface: 646.572
• Positive charged surface: 450.754
• Negative charged surface: 195.818
• Volume: 363.75
• Hydrophobic surface: 478.571
• Hydrophilic surface: 168.001

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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