ACROSORGANICS-ZINC04284054

MMsINC code: MMs00017977

• Type: Neutral
• Formula: C₃₈H₃₂N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O
• InChI: InChI=1/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1

Potential Energy
Epot(MMFF94)=179.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.683 g/mol
• logS: -9.44667
• SlogP: 6.7882
• Reactive groups: 0

Topological Properties

• Globularity: 0.147282
• Sterimol/B1: 2.20563
• Sterimol/B2: 4.14957
• Sterimol/B3: 8.12933
• Sterimol/B4: 8.39711
• Sterimol/L: 20.6719

Surface and Volume Properties

• Accessible surface: 915.226
• Positive charged surface: 511.5
• Negative charged surface: 395.088
• Volume: 572.5
• Hydrophobic surface: 789.195
• Hydrophilic surface: 126.031

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0