AURORAFEINCHEMIE-ZINC04028465

MMsINC code: MMs00462783

• Type: Neutral
• Formula: C₂₃H₃₁NO₃
• SMILES: O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2ccccc2OC)C1=O
• InChI: InChI=1/C23H31NO3/c1-15-7-6-10-23(2)12-21-17(11-19(15)23)18(22(25)27-21)14-24-13-16-8-4-5-9-20(16)26-3/h4-5,8-9,17-19,21,24H,1,6-7,10-14H2,2-3H3/t17-,18-,19-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=114.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.505 g/mol
• logS: -4.97336
• SlogP: 4.3654
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943142
• Sterimol/B1: 2.40131
• Sterimol/B2: 2.66924
• Sterimol/B3: 5.62939
• Sterimol/B4: 6.60196
• Sterimol/L: 17.2392

Surface and Volume Properties

• Accessible surface: 635.98
• Positive charged surface: 458.526
• Negative charged surface: 177.455
• Volume: 375.625
• Hydrophobic surface: 534.706
• Hydrophilic surface: 101.274

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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