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NCID-ZINC02027947

 MMsINC code: MMs02378288
Type: Neutral
Formula: C19H25NO2
SMILES:   OC(=O)CC1(CCCc2c1[nH]c1c2cccc1CCC)CC
InChI:   InChI=1/C19H25NO2/c1-3-7-13-8-5-9-14-15-10-6-11-19(4-2,12-16(21)22)18(15)20-17(13)14/h5,8-9,20H,3-4,6-7,10-12H2,1-2H3,(H,21,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.42381  SlogP: 4.57914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118989  Sterimol/B1: 2.11584  Sterimol/B2: 3.56684  Sterimol/B3: 3.97927
  Sterimol/B4: 8.31489  Sterimol/L: 12.9786 
 
 Surface and Volume Properties
  Accessible surface: 540.428  Positive charged surface: 360.245  Negative charged surface: 174.145  Volume: 311
  Hydrophobic surface: 416.524  Hydrophilic surface: 123.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02378289
NCID-ZINC02027947