PUBCHEM-ZINC04774435

MMsINC code: MMs03169281

• 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)=111.322 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: 0.151824
• Sterimol/B1: 3.31834
• Sterimol/B2: 4.23203
• Sterimol/B3: 4.9913
• Sterimol/B4: 7.70786
• Sterimol/L: 14.9887

Surface and Volume Properties

• Accessible surface: 591.466
• Positive charged surface: 417.329
• Negative charged surface: 171.082
• Volume: 336
• Hydrophobic surface: 372.628
• Hydrophilic surface: 218.838

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