ENAMINE-ZINC04200318

MMsINC code: MMs01533047

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=58.923 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: 0.0521456
• Sterimol/B1: 3.55231
• Sterimol/B2: 3.73372
• Sterimol/B3: 4.92102
• Sterimol/B4: 5.69472
• Sterimol/L: 18.7416

Surface and Volume Properties

• Accessible surface: 621.742
• Positive charged surface: 418.249
• Negative charged surface: 203.493
• Volume: 339.5
• Hydrophobic surface: 406.928
• Hydrophilic surface: 214.814

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