ACROSORGANICS-ZINC04284378

MMsINC code: MMs00018042

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₆
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
• InChI: InChI=1/C27H32N2O6/c1-27(2,3)35-26(33)29-14-8-9-17(29)15-23(24(30)31)28-25(32)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,28,32)(H,30,31)/t17-,23-/m0/s1

Potential Energy
Epot(MMFF94)=106.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.561 g/mol
• logS: -5.96766
• SlogP: 4.7679
• Reactive groups: 0

Topological Properties

• Globularity: 0.136541
• Sterimol/B1: 3.56167
• Sterimol/B2: 4.75919
• Sterimol/B3: 5.84823
• Sterimol/B4: 8.67653
• Sterimol/L: 18.6214

Surface and Volume Properties

• Accessible surface: 796.345
• Positive charged surface: 517.877
• Negative charged surface: 268.61
• Volume: 460.875
• Hydrophobic surface: 625.8
• Hydrophilic surface: 170.545

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0