PUBCHEM-ZINC06714773

MMsINC code: MMs03848364

• Type: Neutral
• Formula: C₂₅H₂₆N₂O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1OC)C(N1CCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C25H26N2O4/c1-30-23-16-19(12-13-22(23)31-17-18-8-3-2-4-9-18)24(20-10-5-6-14-26-20)27-15-7-11-21(27)25(28)29/h2-6,8-10,12-14,16,21,24H,7,11,15,17H2,1H3,(H,28,29)/t21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=154.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.493 g/mol
• logS: -4.33589
• SlogP: 4.6695
• Reactive groups: 0

Topological Properties

• Globularity: 0.13206
• Sterimol/B1: 2.26692
• Sterimol/B2: 4.57097
• Sterimol/B3: 7.18861
• Sterimol/B4: 8.44399
• Sterimol/L: 18.9347

Surface and Volume Properties

• Accessible surface: 704.803
• Positive charged surface: 487.574
• Negative charged surface: 217.229
• Volume: 408.25
• Hydrophobic surface: 621.246
• Hydrophilic surface: 83.557

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1