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NANOSIN-ZINC04422135

 MMsINC code: MMs02206715
Type: Neutral
Formula: C22H25NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.73343  SlogP: 2.2698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674416  Sterimol/B1: 2.2708  Sterimol/B2: 3.69811  Sterimol/B3: 3.83914
  Sterimol/B4: 9.92528  Sterimol/L: 18.3116 
 
 Surface and Volume Properties
  Accessible surface: 667.103  Positive charged surface: 415.336  Negative charged surface: 251.766  Volume: 376
  Hydrophobic surface: 571.826  Hydrophilic surface: 95.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.