FDA-ZINC03814199

MMsINC code: MMs01725949

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₅
• SMILES: O(C(=O)C(NC(C(=O)N1CCCC1C(O)=O)C)CCc1ccccc1)CC
• InChI: InChI=1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=101.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.453 g/mol
• logS: -3.06601
• SlogP: 1.60457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853013
• Sterimol/B1: 2.47867
• Sterimol/B2: 3.14029
• Sterimol/B3: 4.18463
• Sterimol/B4: 11.0757
• Sterimol/L: 15.6852

Surface and Volume Properties

• Accessible surface: 676.732
• Positive charged surface: 457.394
• Negative charged surface: 219.339
• Volume: 371.625
• Hydrophobic surface: 508.364
• Hydrophilic surface: 168.368

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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