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IBS-ZINC04027269

 MMsINC code: MMs01875239
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C2C(CCC1(C#CCN1CCCCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/t19-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.89092  SlogP: 4.66881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164668  Sterimol/B1: 2.15973  Sterimol/B2: 4.30084  Sterimol/B3: 4.55778
  Sterimol/B4: 8.47575  Sterimol/L: 16.9161 
 
 Surface and Volume Properties
  Accessible surface: 640.175  Positive charged surface: 462.259  Negative charged surface: 177.917  Volume: 373.75
  Hydrophobic surface: 566.162  Hydrophilic surface: 74.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01875240
IBS-ZINC04027269