PUBCHEM-ZINC05700272

MMsINC code: MMs03352924

• Type: Neutral
• Formula: C₂₃H₃₃NO₄
• SMILES: O(C(=O)C(O)(C1CCCCC1)c1ccccc1)C1CC2N(C(CC2OC)C1)C
• InChI: InChI=1/C23H33NO4/c1-24-18-13-19(15-20(24)21(14-18)27-2)28-22(25)23(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-21,26H,4,7-8,11-15H2,1-2H3/t18-,19-,20+,21+,23+/m0/s1

Potential Energy
Epot(MMFF94)=173.936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.52 g/mol
• logS: -4.68196
• SlogP: 3.5593
• Reactive groups: 0

Topological Properties

• Globularity: 0.188754
• Sterimol/B1: 4.39857
• Sterimol/B2: 4.80416
• Sterimol/B3: 4.90383
• Sterimol/B4: 6.59998
• Sterimol/L: 15.695

Surface and Volume Properties

• Accessible surface: 596.829
• Positive charged surface: 480.683
• Negative charged surface: 116.146
• Volume: 387.625
• Hydrophobic surface: 577.162
• Hydrophilic surface: 19.667

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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