PUBCHEM-ZINC06657311

MMsINC code: MMs03837052

• Type: Neutral
• Formula: C₂₄H₂₅NO₃
• SMILES: O(CC)c1ccccc1C(N1CCCC1C(O)=O)c1c2c(ccc1)cccc2
• InChI: InChI=1/C24H25NO3/c1-2-28-22-15-6-5-12-20(22)23(25-16-8-14-21(25)24(26)27)19-13-7-10-17-9-3-4-11-18(17)19/h3-7,9-13,15,21,23H,2,8,14,16H2,1H3,(H,26,27)/t21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=163.263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.468 g/mol
• logS: -5.82792
• SlogP: 4.9724
• Reactive groups: 0

Topological Properties

• Globularity: 0.524615
• Sterimol/B1: 3.25696
• Sterimol/B2: 4.79325
• Sterimol/B3: 6.86886
• Sterimol/B4: 7.29482
• Sterimol/L: 13.142

Surface and Volume Properties

• Accessible surface: 593.874
• Positive charged surface: 390.614
• Negative charged surface: 197.795
• Volume: 372.75
• Hydrophobic surface: 517.551
• Hydrophilic surface: 76.323

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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