PUBCHEM-ZINC05736079

MMsINC code: MMs03365969

• Type: Neutral
• Formula: C₁₆H₂₃NO
• SMILES: O(C)c1cc(ccc1)C12CC(N(C)C1C)CCC2
• InChI: InChI=1/C16H23NO/c1-12-16(9-5-7-14(11-16)17(12)2)13-6-4-8-15(10-13)18-3/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3/t12-,14+,16+/m1/s1

Potential Energy
Epot(MMFF94)=96.8466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.366 g/mol
• logS: -2.54927
• SlogP: 3.2095
• Reactive groups: 0

Topological Properties

• Globularity: 0.157425
• Sterimol/B1: 2.08631
• Sterimol/B2: 3.35742
• Sterimol/B3: 4.73591
• Sterimol/B4: 5.90424
• Sterimol/L: 13.2512

Surface and Volume Properties

• Accessible surface: 458.721
• Positive charged surface: 357.191
• Negative charged surface: 101.529
• Volume: 260.75
• Hydrophobic surface: 430.451
• Hydrophilic surface: 28.27

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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