SIAL-ZINC04545850

MMsINC code: MMs03921953

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)C(C)C)Cc1ccccc1
• InChI: InChI=1/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=79.5297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -2.26253
• SlogP: 0.13137
• Reactive groups: 0

Topological Properties

• Globularity: 0.176434
• Sterimol/B1: 2.5615
• Sterimol/B2: 3.90304
• Sterimol/B3: 5.42992
• Sterimol/B4: 9.96351
• Sterimol/L: 14.6529

Surface and Volume Properties

• Accessible surface: 678.074
• Positive charged surface: 424.086
• Negative charged surface: 253.988
• Volume: 369
• Hydrophobic surface: 370.618
• Hydrophilic surface: 307.456

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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