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ENAMINE-ZINC06082920

 MMsINC code: MMs01653230
Type: Tautomer
Formula: C23H31NO3
SMILES:   O(CC(O)CN(Cc1ccccc1O)C1CCCCC1)c1ccccc1C
InChI:   InChI=1/C23H31NO3/c1-18-9-5-8-14-23(18)27-17-21(25)16-24(20-11-3-2-4-12-20)15-19-10-6-7-13-22(19)26/h5-10,13-14,20-21,25-26H,2-4,11-12,15-17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.16817  SlogP: 4.54162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130417  Sterimol/B1: 2.15421  Sterimol/B2: 5.36177  Sterimol/B3: 6.0523
  Sterimol/B4: 8.3566  Sterimol/L: 15.5634 
 
 Surface and Volume Properties
  Accessible surface: 669.646  Positive charged surface: 452.501  Negative charged surface: 217.145  Volume: 382.5
  Hydrophobic surface: 599.536  Hydrophilic surface: 70.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01653229
ENAMINE-ZINC06082920