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FDA-ZINC03830630

 MMsINC code: MMs01726532
Type: Neutral
Formula: C22H27NO2
SMILES:   o1ncc2CC3(C4C(C5CCC(O)(C#C)C5(CC4)C)CCC3=Cc12)C
InChI:   InChI=1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17-,18-,20+,21-,22+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=140.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.56988  SlogP: 4.22098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19115  Sterimol/B1: 2.47286  Sterimol/B2: 3.83106  Sterimol/B3: 4.94868
  Sterimol/B4: 5.66656  Sterimol/L: 14.6344 
 
 Surface and Volume Properties
  Accessible surface: 538.57  Positive charged surface: 351.147  Negative charged surface: 187.423  Volume: 333.875
  Hydrophobic surface: 443.225  Hydrophilic surface: 95.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.