AURORAFEINCHEMIE-ZINC05443423

MMsINC code: MMs00475400

• Type: Neutral
• Formula: C₁₇H₁₉NO₅
• SMILES: OC(=O)C1C2(CCC(CC2)C1C(O)=O)C(=O)Nc1ccccc1
• InChI: InChI=1/C17H19NO5/c19-14(20)12-10-6-8-17(9-7-10,13(12)15(21)22)16(23)18-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,18,23)(H,19,20)(H,21,22)/t10-,12-,13+,17-/m0/s1

Potential Energy
Epot(MMFF94)=79.6828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.341 g/mol
• logS: -2.53064
• SlogP: 2.2169
• Reactive groups: 0

Topological Properties

• Globularity: 0.128898
• Sterimol/B1: 3.43681
• Sterimol/B2: 3.67207
• Sterimol/B3: 4.67868
• Sterimol/B4: 4.99261
• Sterimol/L: 14.3746

Surface and Volume Properties

• Accessible surface: 504.76
• Positive charged surface: 321.027
• Negative charged surface: 183.733
• Volume: 285.25
• Hydrophobic surface: 360.08
• Hydrophilic surface: 144.68

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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