ENAMINE-ZINC04173580

MMsINC code: MMs01532416

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₈
• SMILES: O(CC(=O)NCCCC(O)=O)c1ccccc1OCC(=O)NCCCC(O)=O
• InChI: InChI=1/C18H24N2O8/c21-15(19-9-3-7-17(23)24)11-27-13-5-1-2-6-14(13)28-12-16(22)20-10-4-8-18(25)26/h1-2,5-6H,3-4,7-12H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)

Potential Energy
Epot(MMFF94)=58.6077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.396 g/mol
• logS: -1.98984
• SlogP: 0.4062
• Reactive groups: 0

Topological Properties

• Globularity: 0.00735304
• Sterimol/B1: 2.37389
• Sterimol/B2: 2.37674
• Sterimol/B3: 2.42078
• Sterimol/B4: 10.5713
• Sterimol/L: 23.8013

Surface and Volume Properties

• Accessible surface: 731.395
• Positive charged surface: 489.682
• Negative charged surface: 241.713
• Volume: 359.75
• Hydrophobic surface: 419.523
• Hydrophilic surface: 311.872

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0