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PUBCHEM-ZINC03746062

 MMsINC code: MMs03068190
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)C(CC)C
InChI:   InChI=1/C22H25NO2/c1-4-14(3)17-10-11-20-18(12-17)19(13-21(24)25)22(23-20)16-8-6-15(5-2)7-9-16/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -7.10955  SlogP: 5.53784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406868  Sterimol/B1: 2.31578  Sterimol/B2: 4.1593  Sterimol/B3: 4.69696
  Sterimol/B4: 6.47404  Sterimol/L: 19.0743 
 
 Surface and Volume Properties
  Accessible surface: 628.142  Positive charged surface: 396.85  Negative charged surface: 227.882  Volume: 351.875
  Hydrophobic surface: 457.309  Hydrophilic surface: 170.833
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068191
PUBCHEM-ZINC03746062