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NCID-ZINC06005647

 MMsINC code: MMs02515899
Type: Neutral
Formula: C20H17NO6
SMILES:   O1c2cc(ccc2OC1)C1N2C(CCC2=O)C(O)c2c1cc1OCOc1c2
InChI:   InChI=1/C20H17NO6/c22-18-4-2-13-20(23)12-7-17-16(26-9-27-17)6-11(12)19(21(13)18)10-1-3-14-15(5-10)25-8-24-14/h1,3,5-7,13,19-20,23H,2,4,8-9H2/t13-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -3.25551  SlogP: 2.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132551  Sterimol/B1: 3.1099  Sterimol/B2: 4.54397  Sterimol/B3: 5.01637
  Sterimol/B4: 8.79435  Sterimol/L: 13.6095 
 
 Surface and Volume Properties
  Accessible surface: 553.57  Positive charged surface: 393.114  Negative charged surface: 160.457  Volume: 319.375
  Hydrophobic surface: 385.689  Hydrophilic surface: 167.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.