IBS-ZINC02157499

MMsINC code: MMs01797069

• Type: Neutral
• Formula: C₂₃H₃₁NO₃
• SMILES: O1C2C(C(CNCCc3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C23H31NO3/c1-15-7-6-10-17-13-19-20(21(25)23(15,17)2)18(22(26)27-19)14-24-12-11-16-8-4-3-5-9-16/h3-5,8-10,15,18-21,24-25H,6-7,11-14H2,1-2H3/t15-,18+,19-,20-,21+,23-/m1/s1

Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.505 g/mol
• logS: -3.45497
• SlogP: 3.10367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992295
• Sterimol/B1: 2.48754
• Sterimol/B2: 3.17944
• Sterimol/B3: 5.14494
• Sterimol/B4: 8.02099
• Sterimol/L: 17.549

Surface and Volume Properties

• Accessible surface: 621.924
• Positive charged surface: 425.842
• Negative charged surface: 196.083
• Volume: 373
• Hydrophobic surface: 481.184
• Hydrophilic surface: 140.74

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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