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NCID-ZINC01654650

 MMsINC code: MMs02293321
Type: Neutral
Formula: C22H19NO4
SMILES:   O(C)c1cc(cc(O)c1O)C1N2C(CCC2=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C22H19NO4/c1-27-18-11-13(10-17(24)22(18)26)21-15-7-3-5-12-4-2-6-14(20(12)15)16-8-9-19(25)23(16)21/h2-7,10-11,16,21,24,26H,8-9H2,1H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -4.75221  SlogP: 4.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192861  Sterimol/B1: 1.969  Sterimol/B2: 5.49979  Sterimol/B3: 6.14167
  Sterimol/B4: 7.25253  Sterimol/L: 14.8721 
 
 Surface and Volume Properties
  Accessible surface: 572.701  Positive charged surface: 383.89  Negative charged surface: 179.353  Volume: 333
  Hydrophobic surface: 442.896  Hydrophilic surface: 129.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.