PUBCHEM-ZINC05714190

MMsINC code: MMs03356169

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)N
• InChI: InChI=1/C18H27N3O4/c1-18(2,3)25-17(24)20-12-8-7-11-14(15(19)22)21-16(23)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=53.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.6459
• SlogP: 1.9653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439694
• Sterimol/B1: 3.25359
• Sterimol/B2: 3.79315
• Sterimol/B3: 4.2803
• Sterimol/B4: 8.3625
• Sterimol/L: 18.4569

Surface and Volume Properties

• Accessible surface: 666.634
• Positive charged surface: 436.495
• Negative charged surface: 230.14
• Volume: 346.875
• Hydrophobic surface: 436.224
• Hydrophilic surface: 230.41

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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