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ENAMINE-ZINC03441836

 MMsINC code: MMs01444628
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3651 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: 0.0793526  Sterimol/B1: 2.35664  Sterimol/B2: 2.39009  Sterimol/B3: 5.26567
  Sterimol/B4: 6.87887  Sterimol/L: 16.3935 
 
 Surface and Volume Properties
  Accessible surface: 579.057  Positive charged surface: 361.389  Negative charged surface: 217.668  Volume: 308
  Hydrophobic surface: 454.283  Hydrophilic surface: 124.774
 
 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
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Ions/Tautomers related molecules


MMs01444629
ENAMINE-ZINC03441836