NCID-ZINC04763802

MMsINC code: MMs02401577

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C15H20N2O6/c1-9(13(19)17-12(10(2)18)14(20)21)16-15(22)23-8-11-6-4-3-5-7-11/h3-7,9-10,12,18H,8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)/t9-,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=48.9407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.333 g/mol
• logS: -2.22812
• SlogP: 0.5179
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441069
• Sterimol/B1: 2.52538
• Sterimol/B2: 2.90547
• Sterimol/B3: 4.58271
• Sterimol/B4: 6.54581
• Sterimol/L: 17.7562

Surface and Volume Properties

• Accessible surface: 596.46
• Positive charged surface: 358.389
• Negative charged surface: 238.071
• Volume: 301.25
• Hydrophobic surface: 345.549
• Hydrophilic surface: 250.911

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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