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ENAMINE-ZINC06881189

 MMsINC code: MMs01709394
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2c(OCC1C(=O)NC(C)c1cc(OCC)c(OCC)cc1)cccc2
InChI:   InChI=1/C21H25NO5/c1-4-24-17-11-10-15(12-19(17)25-5-2)14(3)22-21(23)20-13-26-16-8-6-7-9-18(16)27-20/h6-12,14,20H,4-5,13H2,1-3H3,(H,22,23)/t14-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.65734  SlogP: 3.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766557  Sterimol/B1: 2.53774  Sterimol/B2: 4.00146  Sterimol/B3: 5.03588
  Sterimol/B4: 9.09339  Sterimol/L: 19.1114 
 
 Surface and Volume Properties
  Accessible surface: 696.139  Positive charged surface: 469.443  Negative charged surface: 226.696  Volume: 362.625
  Hydrophobic surface: 567.433  Hydrophilic surface: 128.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.