ENAMINE-ZINC03441839

MMsINC code: MMs01444632

• Type: Neutral
• Formula: C₁₉H₁₉NO₄
• SMILES: O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1C(O)=O
• InChI: InChI=1/C19H19NO4/c21-18(12-24-17-11-4-3-9-15(17)19(22)23)20-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11,16H,5,7,10,12H2,(H,20,21)(H,22,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=87.4203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.364 g/mol
• logS: -4.24599
• SlogP: 3.05287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0799172
• Sterimol/B1: 2.35227
• Sterimol/B2: 2.39969
• Sterimol/B3: 5.28822
• Sterimol/B4: 6.87884
• Sterimol/L: 16.3926

Surface and Volume Properties

• Accessible surface: 576.665
• Positive charged surface: 361.749
• Negative charged surface: 214.916
• Volume: 307.75
• Hydrophobic surface: 452.009
• Hydrophilic surface: 124.656

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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