NCID-ZINC01717438

MMsINC code: MMs02342868

• Type: Neutral
• Formula: C₂₄H₃₁NO₃
• SMILES: O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCCCCC1CN(C)C
• InChI: InChI=1/C24H31NO3/c1-25(2)18-19-12-6-3-11-17-22(19)28-23(26)24(27,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,19,22,27H,3,6,11-12,17-18H2,1-2H3/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=135.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.516 g/mol
• logS: -5.09078
• SlogP: 4.2877
• Reactive groups: 0

Topological Properties

• Globularity: 0.279534
• Sterimol/B1: 1.969
• Sterimol/B2: 4.78008
• Sterimol/B3: 5.85695
• Sterimol/B4: 8.9413
• Sterimol/L: 13.5906

Surface and Volume Properties

• Accessible surface: 658.527
• Positive charged surface: 460.743
• Negative charged surface: 197.784
• Volume: 392.625
• Hydrophobic surface: 628.656
• Hydrophilic surface: 29.871

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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