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ENAMINE-ZINC03469837

 MMsINC code: MMs01460885
Type: Neutral
Formula: C21H21NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCCOc2ccccc2)=O)c1C
InChI:   InChI=1/C21H21NO5/c1-15-20(16(2)27-22-15)14-26-19-10-6-7-17(13-19)21(23)25-12-11-24-18-8-4-3-5-9-18/h3-10,13H,11-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.70274  SlogP: 4.37264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472327  Sterimol/B1: 2.32947  Sterimol/B2: 2.48219  Sterimol/B3: 5.67772
  Sterimol/B4: 6.56746  Sterimol/L: 20.9026 
 
 Surface and Volume Properties
  Accessible surface: 683.292  Positive charged surface: 399.799  Negative charged surface: 283.493  Volume: 353.125
  Hydrophobic surface: 606.849  Hydrophilic surface: 76.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.