ASINEX-ZINC04491908

MMsINC code: MMs00342973

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆
• SMILES: OC(=O)CCCC(=O)NCc1cc(ccc1)CNC(=O)CCCC(O)=O
• InChI: InChI=1/C18H24N2O6/c21-15(6-2-8-17(23)24)19-11-13-4-1-5-14(10-13)12-20-16(22)7-3-9-18(25)26/h1,4-5,10H,2-3,6-9,11-12H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)

Potential Energy
Epot(MMFF94)=7.80451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.398 g/mol
• logS: -1.60004
• SlogP: 1.9616
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343443
• Sterimol/B1: 2.18871
• Sterimol/B2: 2.3035
• Sterimol/B3: 4.67688
• Sterimol/B4: 10.043
• Sterimol/L: 20.6102

Surface and Volume Properties

• Accessible surface: 695.649
• Positive charged surface: 469.545
• Negative charged surface: 226.105
• Volume: 346.25
• Hydrophobic surface: 393.613
• Hydrophilic surface: 302.036

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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