CHEMDIV-ZINC01773433

MMsINC code: MMs00867957

• Type: Neutral
• Formula: C₁₉H₂₁NO₄
• SMILES: O(CCCC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)CC
• InChI: InChI=1/C19H21NO4/c1-2-14-9-11-15(12-10-14)24-13-5-8-18(21)20-17-7-4-3-6-16(17)19(22)23/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21)(H,22,23)

Potential Energy
Epot(MMFF94)=72.9427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.38 g/mol
• logS: -4.47392
• SlogP: 3.74487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0156408
• Sterimol/B1: 2.23031
• Sterimol/B2: 4.01515
• Sterimol/B3: 4.77909
• Sterimol/B4: 4.92174
• Sterimol/L: 20.5997

Surface and Volume Properties

• Accessible surface: 623.713
• Positive charged surface: 398.899
• Negative charged surface: 224.814
• Volume: 321.375
• Hydrophobic surface: 476.397
• Hydrophilic surface: 147.316

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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