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PUBCHEM-ZINC06084095

 MMsINC code: MMs03533688
Type: Neutral
Formula: C19H21N3O5
SMILES:   OC=1N(C2CCCCCC2)C(=O)NC(=O)C=1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H21N3O5/c23-16-15(11-20-13-7-5-6-12(10-13)18(25)26)17(24)22(19(27)21-16)14-8-3-1-2-4-9-14/h5-7,10-11,14,24H,1-4,8-9H2,(H,25,26)(H,21,23,27)/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -4.18688  SlogP: 3.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537421  Sterimol/B1: 2.51198  Sterimol/B2: 2.88036  Sterimol/B3: 4.7755
  Sterimol/B4: 6.86739  Sterimol/L: 19.089 
 
 Surface and Volume Properties
  Accessible surface: 607.889  Positive charged surface: 394.146  Negative charged surface: 213.743  Volume: 336
  Hydrophobic surface: 371.398  Hydrophilic surface: 236.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules


MMs03533689
PUBCHEM-ZINC06084095