PUBCHEM-ZINC04774437

MMsINC code: MMs03169284

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)CCNC(=O)C
• InChI: InChI=1/C18H24N2O6/c1-10(22)19-7-6-11-8-20(13-5-3-2-4-12(11)13)18-17(25)16(24)15(23)14(9-21)26-18/h2-5,8,14-18,21,23-25H,6-7,9H2,1H3,(H,19,22)/t14-,15+,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=112.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.398 g/mol
• logS: -1.1458
• SlogP: -0.61223
• Reactive groups: 0

Topological Properties

• Globularity: 0.172148
• Sterimol/B1: 3.30996
• Sterimol/B2: 4.40638
• Sterimol/B3: 5.4441
• Sterimol/B4: 7.64159
• Sterimol/L: 14.9012

Surface and Volume Properties

• Accessible surface: 600.451
• Positive charged surface: 424.918
• Negative charged surface: 171.905
• Volume: 335.625
• Hydrophobic surface: 374.969
• Hydrophilic surface: 225.482

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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