NCID-ZINC05782618

MMsINC code: MMs02497461

• 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)=87.0937 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: 0.0384104
• Sterimol/B1: 3.4335
• Sterimol/B2: 3.93386
• Sterimol/B3: 5.0162
• Sterimol/B4: 5.64172
• Sterimol/L: 20.1233

Surface and Volume Properties

• Accessible surface: 648.301
• Positive charged surface: 456.357
• Negative charged surface: 191.943
• Volume: 364.125
• Hydrophobic surface: 489.549
• Hydrophilic surface: 158.752

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