IFLAB-ZINC04339604

MMsINC code: MMs02043853

• Type: Neutral
• Formula: C₂₃H₂₅NO₄
• SMILES: O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C/c1ccccc1OCC
• InChI: InChI=1/C23H25NO4/c1-2-27-20-9-5-4-8-16(20)14-21-22(26)17-10-11-19(25)18(23(17)28-21)15-24-12-6-3-7-13-24/h4-5,8-11,14,25H,2-3,6-7,12-13,15H2,1H3/b21-14-

Potential Energy
Epot(MMFF94)=107.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.456 g/mol
• logS: -5.18973
• SlogP: 4.6594
• Reactive groups: 1

Topological Properties

• Globularity: 0.0791969
• Sterimol/B1: 2.62289
• Sterimol/B2: 4.91676
• Sterimol/B3: 5.99596
• Sterimol/B4: 6.10556
• Sterimol/L: 16.4201

Surface and Volume Properties

• Accessible surface: 642.932
• Positive charged surface: 434.956
• Negative charged surface: 207.976
• Volume: 367.875
• Hydrophobic surface: 537.134
• Hydrophilic surface: 105.798

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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