NCID-ZINC05328473

MMsINC code: MMs02451559

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₇
• SMILES: OC(=O)c1cc(ccc1C(=O)NCCCC)C(=O)c1cc(C(O)=O)c(cc1)C(=O)NCCCC
• InChI: InChI=1/C25H28N2O7/c1-3-5-11-26-22(29)17-9-7-15(13-19(17)24(31)32)21(28)16-8-10-18(20(14-16)25(33)34)23(30)27-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)(H,33,34)

Potential Energy
Epot(MMFF94)=106.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.506 g/mol
• logS: -5.77715
• SlogP: 3.3738
• Reactive groups: 0

Topological Properties

• Globularity: 0.0223481
• Sterimol/B1: 2.51557
• Sterimol/B2: 5.0407
• Sterimol/B3: 5.23339
• Sterimol/B4: 5.48951
• Sterimol/L: 26.5121

Surface and Volume Properties

• Accessible surface: 797.934
• Positive charged surface: 535.231
• Negative charged surface: 262.703
• Volume: 435.5
• Hydrophobic surface: 505.816
• Hydrophilic surface: 292.118

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0