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PUBCHEM-ZINC05902641

 MMsINC code: MMs03436790
Type: Neutral
Formula: C21H21NO5
SMILES:   O1C=2C(C=CC(=O)C=2CNC(Cc2ccccc2)C(O)=O)=C(C=C1O)CC
InChI:   InChI=1/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22,24H,2,10,12H2,1H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.83646  SlogP: 2.80107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994043  Sterimol/B1: 2.42416  Sterimol/B2: 4.95325  Sterimol/B3: 5.33916
  Sterimol/B4: 6.56894  Sterimol/L: 14.6176 
 
 Surface and Volume Properties
  Accessible surface: 587.75  Positive charged surface: 356.671  Negative charged surface: 226.405  Volume: 345.75
  Hydrophobic surface: 407.203  Hydrophilic surface: 180.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.