AURORAFEINCHEMIE-ZINC03851762

MMsINC code: MMs00457438

• Type: Neutral
• Formula: C₂₃H₃₃NO₃
• SMILES: O(C(=O)NC1CC(CCC1=O)c1ccccc1)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C23H33NO3/c1-15(2)19-11-9-16(3)13-22(19)27-23(26)24-20-14-18(10-12-21(20)25)17-7-5-4-6-8-17/h4-8,15-16,18-20,22H,9-14H2,1-3H3,(H,24,26)/t16-,18+,19+,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=63.5781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.521 g/mol
• logS: -5.52808
• SlogP: 5.0788
• Reactive groups: 0

Topological Properties

• Globularity: 0.12685
• Sterimol/B1: 2.27727
• Sterimol/B2: 3.29555
• Sterimol/B3: 5.53782
• Sterimol/B4: 8.9683
• Sterimol/L: 16.3088

Surface and Volume Properties

• Accessible surface: 668.888
• Positive charged surface: 446.938
• Negative charged surface: 221.95
• Volume: 385.875
• Hydrophobic surface: 549.16
• Hydrophilic surface: 119.728

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1