NCID-ZINC05218131

MMsINC code: MMs02450355

• Type: Neutral
• Formula: C₂₃H₂₉NO₃
• SMILES: O(C)c1cc2C3N(CC(O)(C(C3)CC)c3ccccc3)CCc2cc1OC
• InChI: InChI=1/C23H29NO3/c1-4-17-13-20-19-14-22(27-3)21(26-2)12-16(19)10-11-24(20)15-23(17,25)18-8-6-5-7-9-18/h5-9,12,14,17,20,25H,4,10-11,13,15H2,1-3H3/t17-,20-,23-/m1/s1

Potential Energy
Epot(MMFF94)=161.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.489 g/mol
• logS: -4.37569
• SlogP: 4.32767
• Reactive groups: 0

Topological Properties

• Globularity: 0.21795
• Sterimol/B1: 2.50585
• Sterimol/B2: 4.32601
• Sterimol/B3: 5.50842
• Sterimol/B4: 7.97853
• Sterimol/L: 15.1202

Surface and Volume Properties

• Accessible surface: 611.731
• Positive charged surface: 466.833
• Negative charged surface: 144.898
• Volume: 369.375
• Hydrophobic surface: 540.913
• Hydrophilic surface: 70.818

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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