AURORAFEINCHEMIE-ZINC04088003

MMsINC code: MMs00468287

• Type: Ionized
• Formula: C₁₈H₂₂N₃O₆-
• SMILES: O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCCC(=O)[O-])C)cc1
• InChI: InChI=1/C18H23N3O6/c1-11(17(25)19-8-7-16(23)24)20-18(26)12-9-15(22)21(10-12)13-3-5-14(27-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)/p-1/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=36.2352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.389 g/mol
• logS: -2.12916
• SlogP: -1.191
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633006
• Sterimol/B1: 2.12278
• Sterimol/B2: 2.62434
• Sterimol/B3: 6.34499
• Sterimol/B4: 6.97118
• Sterimol/L: 20.9004

Surface and Volume Properties

• Accessible surface: 662.336
• Positive charged surface: 424.411
• Negative charged surface: 237.925
• Volume: 346
• Hydrophobic surface: 430.177
• Hydrophilic surface: 232.159

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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