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PUBCHEM-ZINC01230025

 MMsINC code: MMs02790639
Type: Neutral
Formula: C16H17NO4
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)NCCc1ccccc1
InChI:   InChI=1/C16H17NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h1-7,11-14H,8-9H2,(H,17,18)(H,19,20)/t11-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -2.04742  SlogP: 0.99947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600351  Sterimol/B1: 2.35228  Sterimol/B2: 4.03008  Sterimol/B3: 4.27693
  Sterimol/B4: 4.45321  Sterimol/L: 16.1032 
 
 Surface and Volume Properties
  Accessible surface: 525.793  Positive charged surface: 319.153  Negative charged surface: 206.64  Volume: 270.875
  Hydrophobic surface: 339.171  Hydrophilic surface: 186.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules


MMs02790640
PUBCHEM-ZINC01230025