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ENAMINE-ZINC03401578

 MMsINC code: MMs01420335
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C(=O)c1cc(cc(c1)C)C)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H23NO3/c1-14-10-15(2)12-17(11-14)21(24)25-13-20(23)22-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.55578  SlogP: 3.74951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061564  Sterimol/B1: 2.19783  Sterimol/B2: 2.55919  Sterimol/B3: 5.59885
  Sterimol/B4: 6.399  Sterimol/L: 18.2698 
 
 Surface and Volume Properties
  Accessible surface: 630.718  Positive charged surface: 401.444  Negative charged surface: 229.274  Volume: 340.375
  Hydrophobic surface: 557.592  Hydrophilic surface: 73.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.