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ENAMINE-ZINC06451865

 MMsINC code: MMs01663440
Type: Tautomer
Formula: C22H29NO3
SMILES:   OC1CCCN(C1)CC(O)COC(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-17-8-5-6-12-21(17)22(18-9-3-2-4-10-18)26-16-20(25)15-23-13-7-11-19(24)14-23/h2-6,8-10,12,19-20,22,24-25H,7,11,13-16H2,1H3/t19-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -3.78809  SlogP: 3.01412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1059  Sterimol/B1: 2.12358  Sterimol/B2: 4.40711  Sterimol/B3: 6.15608
  Sterimol/B4: 7.01084  Sterimol/L: 17.2865 
 
 Surface and Volume Properties
  Accessible surface: 656.393  Positive charged surface: 445.227  Negative charged surface: 211.166  Volume: 367.5
  Hydrophobic surface: 565.583  Hydrophilic surface: 90.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01663439
ENAMINE-ZINC06451865