PUBCHEM-ZINC03793034

MMsINC code: MMs03076320

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₅
• SMILES: OC(=O)C1N(C2CCC1CC2)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
• InChI: InChI=1/C21H28N2O5/c1-13(22-17(20(25)26)12-7-14-5-3-2-4-6-14)19(24)23-16-10-8-15(9-11-16)18(23)21(27)28/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=120.485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.464 g/mol
• logS: -2.95518
• SlogP: 1.90467
• Reactive groups: 0

Topological Properties

• Globularity: 0.106002
• Sterimol/B1: 3.33802
• Sterimol/B2: 4.03388
• Sterimol/B3: 5.14825
• Sterimol/B4: 7.15008
• Sterimol/L: 17.463

Surface and Volume Properties

• Accessible surface: 647.75
• Positive charged surface: 411.216
• Negative charged surface: 236.534
• Volume: 370.125
• Hydrophobic surface: 459.307
• Hydrophilic surface: 188.443

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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