PUBCHEM-ZINC04655131

MMsINC code: MMs03147516

• Type: Neutral
• Formula: C₁₉H₂₆O₂
• SMILES: OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C
• InChI: InChI=1/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=118.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.415 g/mol
• logS: -4.5456
• SlogP: 3.99927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983534
• Sterimol/B1: 2.01857
• Sterimol/B2: 3.94752
• Sterimol/B3: 4.51075
• Sterimol/B4: 5.03086
• Sterimol/L: 15.0193

Surface and Volume Properties

• Accessible surface: 492.077
• Positive charged surface: 349.456
• Negative charged surface: 142.621
• Volume: 293.5
• Hydrophobic surface: 378.78
• Hydrophilic surface: 113.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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