FDA-ZINC03830749

MMsINC code: MMs01726672

• Type: Ionized
• Formula: C₂₀H₂₇N₂O₅-
• 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)/p-1/t14-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=88.9897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.445 g/mol
• logS: -3.32646
• SlogP: 0.26987
• Reactive groups: 0

Topological Properties

• Globularity: 0.138896
• Sterimol/B1: 2.43637
• Sterimol/B2: 2.68045
• Sterimol/B3: 5.09109
• Sterimol/B4: 11.7978
• Sterimol/L: 15.3112

Surface and Volume Properties

• Accessible surface: 673.013
• Positive charged surface: 417.4
• Negative charged surface: 255.613
• Volume: 368.125
• Hydrophobic surface: 499.203
• Hydrophilic surface: 173.81

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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