MAYBRIDGE-ZINC04323791

MMsINC code: MMs02166121

• Type: Neutral
• Formula: C₂₆H₃₁NO₃
• SMILES: O=C/1c2c(N\C\1=C\C1C3C(CCC1(C(O)=O)C)C1(C(CC3)CC=CC1)C)cccc2
• InChI: InChI=1/C26H31NO3/c1-25-13-6-5-7-16(25)10-11-17-19(25)12-14-26(2,24(29)30)20(17)15-22-23(28)18-8-3-4-9-21(18)27-22/h3-6,8-9,15-17,19-20,27H,7,10-14H2,1-2H3,(H,29,30)/b22-15+/t16-,17+,19-,20+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=167.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.538 g/mol
• logS: -7.08188
• SlogP: 5.6783
• Reactive groups: 1

Topological Properties

• Globularity: 0.132185
• Sterimol/B1: 2.70078
• Sterimol/B2: 3.99475
• Sterimol/B3: 4.01714
• Sterimol/B4: 7.92745
• Sterimol/L: 17.0765

Surface and Volume Properties

• Accessible surface: 626.437
• Positive charged surface: 409.996
• Negative charged surface: 216.442
• Volume: 400
• Hydrophobic surface: 445.801
• Hydrophilic surface: 180.636

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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