CHEMSTAR-ZINC01576109

MMsINC code: MMs01078873

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=55.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.66287
• SlogP: 2.1832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741901
• Sterimol/B1: 2.27221
• Sterimol/B2: 2.6964
• Sterimol/B3: 4.45149
• Sterimol/B4: 8.21801
• Sterimol/L: 18.4284

Surface and Volume Properties

• Accessible surface: 630.782
• Positive charged surface: 400.855
• Negative charged surface: 229.927
• Volume: 323.625
• Hydrophobic surface: 401.348
• Hydrophilic surface: 229.434

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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