PUBCHEM-ZINC05751076

MMsINC code: MMs03370591

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₅
• SMILES: OC(=O)C1N(C2C(C1)CCC2)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
• InChI: InChI=1/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15+,16+,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=123.595 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: 0.0753692
• Sterimol/B1: 2.0327
• Sterimol/B2: 4.61969
• Sterimol/B3: 5.90593
• Sterimol/B4: 6.20439
• Sterimol/L: 17.9841

Surface and Volume Properties

• Accessible surface: 651.146
• Positive charged surface: 416.286
• Negative charged surface: 234.859
• Volume: 373.5
• Hydrophobic surface: 454.957
• Hydrophilic surface: 196.189

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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