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PUBCHEM-ZINC04039676

 MMsINC code: MMs03088027
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(CC=C)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C22H22N2O5/c1-3-12-29-17-8-6-15(7-9-17)20(25)18-19(16-5-4-10-23-14-16)24(11-13-28-2)22(27)21(18)26/h3-10,14,18-19H,1,11-13H2,2H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.19205  SlogP: 2.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933175  Sterimol/B1: 2.28688  Sterimol/B2: 3.14983  Sterimol/B3: 6.19869
  Sterimol/B4: 9.84003  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 676.266  Positive charged surface: 437.81  Negative charged surface: 238.456  Volume: 378.125
  Hydrophobic surface: 499.069  Hydrophilic surface: 177.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03088028
PUBCHEM-ZINC04039676


MMs03088030
PUBCHEM-ZINC04039676


MMs03088029
PUBCHEM-ZINC04039676