CHEMSTAR-ZINC01576110

MMsINC code: MMs01078875

• 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)=56.5473 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: 0.0596061
• Sterimol/B1: 1.99576
• Sterimol/B2: 3.44361
• Sterimol/B3: 3.9782
• Sterimol/B4: 8.57464
• Sterimol/L: 18.6329

Surface and Volume Properties

• Accessible surface: 618.688
• Positive charged surface: 385.292
• Negative charged surface: 233.396
• Volume: 325.625
• Hydrophobic surface: 400.133
• Hydrophilic surface: 218.555

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