NCID-ZINC05542456

MMsINC code: MMs02472651

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₇
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)Nc1ccc(N(CC)C=O)cc1
• InChI: InChI=1/C15H22N2O7/c1-2-17(8-19)10-5-3-9(4-6-10)16-15(24)14(23)13(22)12(21)11(20)7-18/h3-6,8,11-14,18,20-23H,2,7H2,1H3,(H,16,24)/t11-,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=130.031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.348 g/mol
• logS: -0.89386
• SlogP: -1.9563
• Reactive groups: 0

Topological Properties

• Globularity: 0.051817
• Sterimol/B1: 2.4884
• Sterimol/B2: 3.32122
• Sterimol/B3: 4.66415
• Sterimol/B4: 5.22829
• Sterimol/L: 18.7387

Surface and Volume Properties

• Accessible surface: 585.239
• Positive charged surface: 389.075
• Negative charged surface: 196.164
• Volume: 312.125
• Hydrophobic surface: 294.981
• Hydrophilic surface: 290.258

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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