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PUBCHEM-ZINC03783617

 MMsINC code: MMs03076004
Type: Neutral
Formula: C22H35NO2
SMILES:   Oc1cc(ccc1)C1(CCN(CC1C)CCC(O)C1CCCCC1)C
InChI:   InChI=1/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.527 g/mol  logS: -4.27338  SlogP: 4.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598895  Sterimol/B1: 2.21884  Sterimol/B2: 3.48113  Sterimol/B3: 6.02721
  Sterimol/B4: 6.25024  Sterimol/L: 18.6332 
 
 Surface and Volume Properties
  Accessible surface: 622.886  Positive charged surface: 465.069  Negative charged surface: 157.817  Volume: 369.75
  Hydrophobic surface: 509.59  Hydrophilic surface: 113.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03076005
PUBCHEM-ZINC03783617