ENAMINE-ZINC04200317

MMsINC code: MMs01533045

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCCC(O)=O
• InChI: InChI=1/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=58.9735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -2.90303
• SlogP: 2.10337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520694
• Sterimol/B1: 1.969
• Sterimol/B2: 3.24894
• Sterimol/B3: 5.31041
• Sterimol/B4: 7.36753
• Sterimol/L: 18.7412

Surface and Volume Properties

• Accessible surface: 621.965
• Positive charged surface: 417.076
• Negative charged surface: 204.889
• Volume: 339.375
• Hydrophobic surface: 405.868
• Hydrophilic surface: 216.097

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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