IFLAB-ZINC00151443

MMsINC code: MMs01976425

• Type: Neutral
• Formula: C₁₇H₂₁NO₂
• SMILES: OC(=O)c1cc2c3CC(CCc3[nH]c2cc1)C(C)(C)C
• InChI: InChI=1/C17H21NO2/c1-17(2,3)11-5-7-15-13(9-11)12-8-10(16(19)20)4-6-14(12)18-15/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,19,20)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=63.9098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.36 g/mol
• logS: -4.79387
• SlogP: 4.01704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585079
• Sterimol/B1: 2.04081
• Sterimol/B2: 3.70977
• Sterimol/B3: 4.83195
• Sterimol/B4: 5.90124
• Sterimol/L: 14.8628

Surface and Volume Properties

• Accessible surface: 495.776
• Positive charged surface: 322.327
• Negative charged surface: 168.709
• Volume: 276
• Hydrophobic surface: 319.296
• Hydrophilic surface: 176.48

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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