ACROSORGANICS-ZINC04284243

MMsINC code: MMs00017997

• Type: Neutral
• Formula: C₂₆H₃₀N₂O₆
• SMILES: O(C(C)(C)C)C(=O)N1CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CCC1)C(O)=O
• InChI: InChI=1/C26H30N2O6/c1-25(2,3)34-24(32)28-14-8-13-26(16-28,22(29)30)27-23(31)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21H,8,13-16H2,1-3H3,(H,27,31)(H,29,30)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=104.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.534 g/mol
• logS: -5.76589
• SlogP: 4.3794
• Reactive groups: 0

Topological Properties

• Globularity: 0.141344
• Sterimol/B1: 3.79095
• Sterimol/B2: 3.79183
• Sterimol/B3: 4.85366
• Sterimol/B4: 9.48701
• Sterimol/L: 16.1043

Surface and Volume Properties

• Accessible surface: 700.833
• Positive charged surface: 465.504
• Negative charged surface: 226.606
• Volume: 441.75
• Hydrophobic surface: 547.628
• Hydrophilic surface: 153.205

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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