IBS-ZINC02119128

MMsINC code: MMs01789682

• Type: Neutral
• Formula: C₂₃H₃₁NO₃
• SMILES: O1C2C(C(CNC(C)c3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15-,18-,19+,20+,21+,23+/m0/s1

Potential Energy
Epot(MMFF94)=111.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.505 g/mol
• logS: -3.72071
• SlogP: 3.7177
• Reactive groups: 0

Topological Properties

• Globularity: 0.130113
• Sterimol/B1: 2.06267
• Sterimol/B2: 3.23629
• Sterimol/B3: 5.2564
• Sterimol/B4: 7.44566
• Sterimol/L: 16.9507

Surface and Volume Properties

• Accessible surface: 601.713
• Positive charged surface: 401.828
• Negative charged surface: 199.884
• Volume: 373.625
• Hydrophobic surface: 457.39
• Hydrophilic surface: 144.323

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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