PUBCHEM-ZINC04774434

MMsINC code: MMs03169280

• 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)=99.5563 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: 0.134545
• Sterimol/B1: 2.56011
• Sterimol/B2: 3.96551
• Sterimol/B3: 5.49024
• Sterimol/B4: 9.27566
• Sterimol/L: 15.8435

Surface and Volume Properties

• Accessible surface: 620.556
• Positive charged surface: 434.445
• Negative charged surface: 181.837
• Volume: 337
• Hydrophobic surface: 399.139
• Hydrophilic surface: 221.417

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