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PUBCHEM-ZINC06905481

 MMsINC code: MMs03896160
Type: Neutral
Formula: C19H25NO8
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccccc1C(OC)=O
InChI:   InChI=1/C19H25NO8/c1-10(21)20-14-15(22)16-13(9-25-19(2,3)28-16)27-18(14)26-12-8-6-5-7-11(12)17(23)24-4/h5-8,13-16,18,22H,9H2,1-4H3,(H,20,21)/t13-,14+,15+,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.408 g/mol  logS: -3.11109  SlogP: 0.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247152  Sterimol/B1: 2.59315  Sterimol/B2: 3.98132  Sterimol/B3: 6.19035
  Sterimol/B4: 7.6126  Sterimol/L: 14.9345 
 
 Surface and Volume Properties
  Accessible surface: 614.511  Positive charged surface: 441.292  Negative charged surface: 173.22  Volume: 356.625
  Hydrophobic surface: 479.503  Hydrophilic surface: 135.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.