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PUBCHEM-ZINC04800594

 MMsINC code: MMs03173328
Type: Neutral
Formula: C17H17NO4
SMILES:   O(C(C(NC(=O)c1ccccc1)C(O)=O)c1ccccc1)C
InChI:   InChI=1/C17H17NO4/c1-22-15(12-8-4-2-5-9-12)14(17(20)21)18-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.43739  SlogP: 2.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957424  Sterimol/B1: 2.20526  Sterimol/B2: 3.932  Sterimol/B3: 4.44002
  Sterimol/B4: 6.97686  Sterimol/L: 16.3725 
 
 Surface and Volume Properties
  Accessible surface: 533.199  Positive charged surface: 324.886  Negative charged surface: 208.314  Volume: 286.5
  Hydrophobic surface: 433.01  Hydrophilic surface: 100.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03173329
PUBCHEM-ZINC04800594