PUBCHEM-ZINC06391044

MMsINC code: MMs03702767

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₃
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncc(cc1)C
• InChI: InChI=1/C26H28N2O3/c1-19-10-15-23(27-17-19)25(28-16-6-5-9-24(28)26(29)30)21-11-13-22(14-12-21)31-18-20-7-3-2-4-8-20/h2-4,7-8,10-15,17,24-25H,5-6,9,16,18H2,1H3,(H,29,30)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=144.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.521 g/mol
• logS: -4.64775
• SlogP: 5.35942
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779991
• Sterimol/B1: 2.08929
• Sterimol/B2: 2.82041
• Sterimol/B3: 5.19183
• Sterimol/B4: 10.9561
• Sterimol/L: 18.4346

Surface and Volume Properties

• Accessible surface: 716.194
• Positive charged surface: 473.386
• Negative charged surface: 242.809
• Volume: 414.625
• Hydrophobic surface: 642.918
• Hydrophilic surface: 73.276

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 1