PUBCHEM-ZINC06393625

MMsINC code: MMs03704474

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₅
• SMILES: O=C1C(C(=O)\C=C\c2ccccc2)C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C27H30N2O5/c1-28(2)21-15-13-20(14-16-21)25-24(22(30)17-12-19-9-5-3-6-10-19)26(33)27(34)29(25)18-8-4-7-11-23(31)32/h3,5-6,9-10,12-17,24-25H,4,7-8,11,18H2,1-2H3,(H,31,32)/b17-12+/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=110.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.546 g/mol
• logS: -4.67724
• SlogP: 3.8442
• Reactive groups: 1

Topological Properties

• Globularity: 0.0951316
• Sterimol/B1: 2.35042
• Sterimol/B2: 2.9163
• Sterimol/B3: 4.85622
• Sterimol/B4: 10.5477
• Sterimol/L: 19.0662

Surface and Volume Properties

• Accessible surface: 740.661
• Positive charged surface: 497.064
• Negative charged surface: 243.597
• Volume: 451
• Hydrophobic surface: 541.668
• Hydrophilic surface: 198.993

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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