FDA-ZINC03830319

MMsINC code: MMs01726106

• Type: Neutral
• Formula: C₂₁H₂₉NO
• SMILES: OC(CCN1CCCCC1)(C12CC(CC1)C=C2)c1ccccc1
• InChI: InChI=1/C21H29NO/c23-21(19-7-3-1-4-8-19,13-16-22-14-5-2-6-15-22)20-11-9-18(17-20)10-12-20/h1,3-4,7-9,11,18,23H,2,5-6,10,12-17H2/t18-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=118.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.469 g/mol
• logS: -3.43294
• SlogP: 4.418
• Reactive groups: 0

Topological Properties

• Globularity: 0.173484
• Sterimol/B1: 2.37199
• Sterimol/B2: 3.39691
• Sterimol/B3: 4.5212
• Sterimol/B4: 8.97558
• Sterimol/L: 14.0838

Surface and Volume Properties

• Accessible surface: 560.41
• Positive charged surface: 413.987
• Negative charged surface: 146.423
• Volume: 336.375
• Hydrophobic surface: 519.575
• Hydrophilic surface: 40.835

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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