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ENAMINE-ZINC03488353

 MMsINC code: MMs01469654
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CCCCC)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H27NO4/c1-3-4-8-15-26-20-13-11-19(12-14-20)22(25)27-16-21(24)23-17(2)18-9-6-5-7-10-18/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.64409  SlogP: 4.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187884  Sterimol/B1: 2.05822  Sterimol/B2: 3.42866  Sterimol/B3: 4.01601
  Sterimol/B4: 8.27341  Sterimol/L: 24.1974 
 
 Surface and Volume Properties
  Accessible surface: 729.975  Positive charged surface: 465.829  Negative charged surface: 264.146  Volume: 375.625
  Hydrophobic surface: 602.625  Hydrophilic surface: 127.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.