PUBCHEM-ZINC03863339

MMsINC code: MMs03078111

• Type: Neutral
• Formula: C₁₇H₁₉NO₅
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NCc1ccc(cc1)C(O)=O
• InChI: InChI=1/C17H19NO5/c19-15(13-11-5-6-12(7-11)14(13)17(22)23)18-8-9-1-3-10(4-2-9)16(20)21/h1-4,11-14H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/t11-,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=51.5734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.341 g/mol
• logS: -3.00521
• SlogP: 2.0143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830194
• Sterimol/B1: 2.58327
• Sterimol/B2: 2.9744
• Sterimol/B3: 4.61752
• Sterimol/B4: 6.50416
• Sterimol/L: 16.1395

Surface and Volume Properties

• Accessible surface: 551.504
• Positive charged surface: 345.778
• Negative charged surface: 205.726
• Volume: 291
• Hydrophobic surface: 340.924
• Hydrophilic surface: 210.58

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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