AURORAFEINCHEMIE-ZINC04657081

MMsINC code: MMs00470172

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: O(CC(=O)NNC(=O)C1CCCCC1C(O)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C20H22N2O5/c23-18(12-27-15-10-9-13-5-1-2-6-14(13)11-15)21-22-19(24)16-7-3-4-8-17(16)20(25)26/h1-2,5-6,9-11,16-17H,3-4,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=93.3823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -4.86182
• SlogP: 2.257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369235
• Sterimol/B1: 3.87608
• Sterimol/B2: 4.14469
• Sterimol/B3: 4.41022
• Sterimol/B4: 4.42129
• Sterimol/L: 19.6007

Surface and Volume Properties

• Accessible surface: 644.989
• Positive charged surface: 391.117
• Negative charged surface: 242.801
• Volume: 343
• Hydrophobic surface: 475.444
• Hydrophilic surface: 169.545

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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