PHARMEK-ZINC04333567

MMsINC code: MMs02624736

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C23H24N2O5/c1-24(2)17-12-10-15(11-13-17)20-19(21(28)16-7-4-3-5-8-16)22(29)23(30)25(20)14-6-9-18(26)27/h3-5,7-8,10-13,19-20H,6,9,14H2,1-2H3,(H,26,27)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=84.4559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -3.76788
• SlogP: 2.6644
• Reactive groups: 0

Topological Properties

• Globularity: 0.165805
• Sterimol/B1: 2.20242
• Sterimol/B2: 2.46366
• Sterimol/B3: 6.24397
• Sterimol/B4: 12.831
• Sterimol/L: 15.214

Surface and Volume Properties

• Accessible surface: 696.054
• Positive charged surface: 430.534
• Negative charged surface: 265.52
• Volume: 386.625
• Hydrophobic surface: 501.468
• Hydrophilic surface: 194.586

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: 1