PUBCHEM-ZINC05973216

MMsINC code: MMs03468720

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC=C(C(=O)NCCCCC)C1=O
• InChI: InChI=1/C16H24N2O6/c1-2-3-4-7-17-14(22)10-6-5-8-18(15(10)23)16-13(21)12(20)11(9-19)24-16/h5-6,8,11-13,16,19-21H,2-4,7,9H2,1H3,(H,17,22)/t11-,12-,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=72.9376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.376 g/mol
• logS: -1.89052
• SlogP: -0.9859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538858
• Sterimol/B1: 3.16932
• Sterimol/B2: 4.13459
• Sterimol/B3: 4.82577
• Sterimol/B4: 7.43638
• Sterimol/L: 18.0429

Surface and Volume Properties

• Accessible surface: 622.717
• Positive charged surface: 442.673
• Negative charged surface: 180.044
• Volume: 318.75
• Hydrophobic surface: 383.943
• Hydrophilic surface: 238.774

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1