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PUBCHEM-ZINC02053388

 MMsINC code: MMs02866831
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCOc1ccccc1)=O
InChI:   InChI=1/C21H22N2O6/c1-13-18(20(25)29-11-10-28-15-6-4-3-5-7-15)19(23-21(26)22-13)14-8-9-16(24)17(12-14)27-2/h3-9,12,18-19,24H,1,10-11H2,2H3,(H2,22,23,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.78065  SlogP: 2.6023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093448  Sterimol/B1: 2.16766  Sterimol/B2: 2.86433  Sterimol/B3: 5.86303
  Sterimol/B4: 7.33841  Sterimol/L: 18.8602 
 
 Surface and Volume Properties
  Accessible surface: 687.122  Positive charged surface: 458.67  Negative charged surface: 228.452  Volume: 365.875
  Hydrophobic surface: 487.292  Hydrophilic surface: 199.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.