ACROSORGANICS-ZINC04262049

MMsINC code: MMs00017169

• Type: Neutral
• Formula: C₂₆H₃₂N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=71.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.55 g/mol
• logS: -5.92481
• SlogP: 4.6733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666768
• Sterimol/B1: 2.97883
• Sterimol/B2: 4.11109
• Sterimol/B3: 5.69572
• Sterimol/B4: 10.1225
• Sterimol/L: 22.2466

Surface and Volume Properties

• Accessible surface: 833.647
• Positive charged surface: 527.428
• Negative charged surface: 295.316
• Volume: 454.25
• Hydrophobic surface: 600.986
• Hydrophilic surface: 232.661

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0